WITAM 8 INTERNATIONAL CONGRESS ON THE WORLD OF TECHNOLOGY AND ADVANCED MATERIALS
Abstract Book
21-23 SEPTEMBER 2018 KIRŞEHİR/TURKEY i
INTERNATIONAL CONGRESS ON THE WORLD OF TECHNOLOGY AND ADVANCED MATERIALS
Abstract Book
Editors Mustafa KURT - Gökay UĞUR Şule UĞUR - Mustafa ÖZDURAN
21 – 23 September 2018 Kırşehir/Turkey
i
Dear Participants,
Welcome to the International Congress on the World of Technology and Advanced Materials- WITAM 2018. The first one was held at the University of Batna in Algeria on the 17th-18th of November 2015.
The congress will bring together academics, physicists, chemists, engineers and material scientists from all over the world, and we hope that you will take this opportunity to promote academic collaboration and friendship and to explore the city of Kirsehir. WITAM 2018 covers these topics listed below in three days via two parallel sessions; Materials Metamaterials Applications Synthesis Functional Materials Polymer Materials Composite and Ceramic Materials Nanomaterials and Nanotechnology Biomaterials and Healthcare Applications Optical, Electronic, Magnetic and Spintronic Materials Spectroscopy Condensed Matter and Statistical Physics Energy Theoretical and Computational Science Free Topics
This abstract book includes all the submitted abstracts to the WITAM 2018 Congress on technologies and advanced materials. In total, there are 121 oral presentations including six invited talks and 21 poster presentations. Presenters are coming to the congress from five different countries as well as different cities of Turkey. I would like to thank all the participants, the members of the organising and scientific committee. I would also like to express my gratitude to Ahi Evran University Rectorship for making this event a success. Again, a warm welcome to Kirsehir City. Prof. Dr. Mustafa Kurt The President of the WITAM 2018
WITAM – 2018 https://witam2018.ahievran.edu.tr ii
SCIENTIFIC COMMITTEE Abdelouahad Chala, Biskra University (Algeria) Abdullah Yıldız, Ankara Yıldırım Beyazıt University (Turkey) Ahmet Ataç, Manisa Celal Bayar University (Turkey) Aissa Belgacem-Bouzida, Batna 1 University (Algeria) Ali Yiğit, Çankırı Karatekin University (Turkey) Bahadır Boyacıoğlu, Ankara University (Turkey) Bayram Tali, Adıyaman University (Turkey) Bernard Legendre, University of Paris XI (France) Beyza Sarıkavak-Lişesivdin Gazi University (Turkey) Djamel Bradai, USTHB (Algeria) Djamel Rached, S.Belabes University (Algeria) El Djemai Belbacha, Batna 1 University (Algeria) Emre Güler, Hitit University (Turkey) Fahrettin Göktaş, Ankara Yıldırım Beyazıt University (Turkey) Fatma Karipcin, Nevşehir Hacı Bektaş Veli University (Turkey) Fethi Soyalp, Van Yüzüncü Yıl University (Turkey) Fouad El Haj Hassan, Lebanese University (Lebanon) Fouzia Adjaj, Batna 1 University (Algeria) Gowtha N. Sundaraganesan, Annamalai University (India) Gökay Uğur, Gazi University (Turkey) Hakan Güngüneş, Hitit University (Turkey) Hakim Baaziz, Msila University (Algeria) Hamza Yaşar Ocak, Kütahya Dumlupınar University (Turkey) Harun Çiftçi, Kırşehir Ahi Evran Üniversitesi (Turkey) Hüseyin Ünver, Ankara University (Turkey) Hüseyin Murat Tütüncü Sakarya University (Turkey) Jena-Marc Fiorani, Nancy University France Lakhdar Bechiri, Annaba University (Algeria) Levent Urtekin, Kırşehir Ahi Evran University (Turkey) Mamoun Medraj, Concordia University (Canada) Melek Güler, Hitit University (Turkey) Mohamed Chahdi, Batna 1 University (Algeria) Murat Koca, Adıyaman University (Turkey) Mustafa Kurt, Kırşehir Ahi Evran University (Turkey) Mustafa Özduran, Kırşehir Ahi Evran University (Turkey) Nezihe Çalışkan, Gazi University (Turkey) Nihat Arıkan, Kırşehir Ahi Evran University (Turkey) Nourredine Bouaouadja, Sétif University (Algeria) Rıdvan Karapınar, Burdur Mehmet Akif Ersoy University (Turkey) Saffet Nezir, Kırıkkale University (Turkey) Salih Akbudak, Adıyaman University (Turkey) Souraya Goumri-Said, Alfaisal University (Saudi Arabia) Şemsettin Altındal, Gazi University (Turkey) Şenay Yurdakul, Gazi University (Turkey) Şule Uğur, Gazi University (Turkey) Yassine Djaballah, Batna 1 University (Algeria) Zakaria Boumerzoug, Biskra University (Algeria) Zeynel Yalçın, Yıldız Teknik University (Turkey) Ziya Merdan, Gazi University (Turkey) Zoulikha Charifi, Msila University (Algeria))
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ORGANIZING COMMITTEE Chairman Prof. Dr. Mustafa KURT Vice-chancellor of Kırşehir Ahi Evran University, Kırşehir, Turkey
Co-Chairs Prof. Dr. Gökay UĞUR Prof. Dr. Şule UĞUR Gazi University, Ankara, Turkey Gazi University, Ankara, Turkey
Organizing Committee Prof. Dr. Mustafa KURT, Kırşehir Ahi Evran University, Kırşehir, Turkey Prof. Dr. Gökay UĞUR, Gazi University, Ankara, Turkey Prof. Dr. Şule UĞUR, Gazi University, Ankara, Turkey Assoc. Prof. Dr. Nihat ARIKAN, Kırşehir Ahi Evran University, Kırşehir, Turkey Assoc. Prof. Dr. Hülya ÖZTÜRK, Kırşehir Ahi Evran University, Kırşehir, Turkey Assist. Prof. Dr. Mustafa ÖZDURAN, Kırşehir Ahi Evran University, Kırşehir, Turkey Assist. Prof. Dr. Gökhan SÜRÜCÜ, Kırşehir Ahi Evran University, Kırşehir, Turkey Assist. Prof. Dr. Abdullah CANDAN, Kırşehir Ahi Evran University, Kırşehir, Turkey Assist. Prof. Dr. Cihan KÜRKÇÜ, Kırşehir Ahi Evran University, Kırşehir, Turkey
Assist. Prof. Dr. Ganimet M. KIZILIRMAK, Kırşehir Ahi Evran University, Kırşehir, Turkey Assist. Prof. Dr. Tevfik Raci SERTBAKAN, Kırşehir Ahi Evran University, Kırşehir, Turkey Assist. Prof. Dr. Emine TANIŞ, Kırşehir Ahi Evran University, Kırşehir, Turkey Assist. Prof. Dr. Emine BABÜR ŞAŞ, Kırşehir Ahi Evran University, Kırşehir, Turkey Assist. Prof. Dr. İbrahim ERDOĞAN, Kırşehir Ahi Evran University, Kırşehir, Turkey Assist. Prof. Dr. Emrah AYDEMİR, Kırşehir Ahi Evran University, Kırşehir, Turkey Dr. Ahmet İYİGÖR, Kırşehir Ahi Evran University, Kırşehir, Turkey Dr. Murat DAĞ, Kırşehir Ahi Evran University, Kırşehir, Turkey Dr. Selgin AL, Kırşehir Ahi Evran University, Kırşehir, Turkey Dr. Özge SÜRÜCÜ, Kırşehir Ahi Evran University, Kırşehir, Turkey Res. Assist. Zühre ÇALIŞIR, Kırşehir Ahi Evran University, Kırşehir, Turkey Lect. Gamze BAKIR GÜVEN, Kırşehir Ahi Evran University, Kırşehir, Turkey Lect. Ayşe ÇANDAR, Kırşehir Ahi Evran University, Kırşehir, Turkey Lect. Muhammet OCAK, Kırşehir Ahi Evran University, Kırşehir, Turkey Mustafa Oğuzhan ALTAY, Kırşehir Ahi Evran University, Kırşehir, Turkey
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INVITED SPEAKERS
Prof. Dr. Gyaneshwar P. Srivastava Prof. Dr. Aissa Belgacem-Bouzida Exeter University (United Kingdom) Batna 1 University (Algeria)
Prof. Dr. Abdallah Qteish Prof. Dr. Yassine Djaballah Yarmouk University (Jordan) Batna 1 University (Algeria)
Prof. Dr. H. Murat Tütüncü Kaan Özkan (General Manager) Sakarya University (Turkey) Çemaş Döküm Sanayi A.Ş. (Turkey)
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CONTENTS
SCIENTIFIC COMMITTEE ii
ORGANIZING COMMITTEE iii
INVITED SPEAKERS iv
CONTENTS v
INVITED TALKS
Theoretical studies of solid surfaces and interfaces Prof. Dr. Gyaneshwar P. Srivastava IS1
ÇEMAŞ Casting Industry Kaan Özkan (General Manager) IS2
First-principle calculations of lattice dynamics and neutron scattering cross-sections: theory and applications to nuclear Prof. Dr. Abdallah Qteish IS3 materials
The effect of Spin-orbit interaction on the superconducting properties of the cubic Laves CaIr2 and CaRh2: First- Prof. Dr. H. Murat Tütüncü IS4 principles approach
Thermodynamics for modelling of multicomponent phase Prof. Dr. Aissa Belgacem-Bouzida IS5 diagrams The materials disigne and the industriel applications
Thermodynamic assessment of Sr-X (X=Ge, Si, Pb, Sn) Prof. Dr. Yassine Djaballah IS6 systems supported by ab-initio calculations
ORAL PRESENTATIONS
E-Pharmacophore modeling, molecular docking, conformational analysis and in-vitro evaluation of coumarin Chandrasekaran MEGANATHAN O1 as estrogen receptor α (ERα) inhibitors.
Assesment of MP2, CCSD and CCSD(T) Methods In Salih AKBUDAK O2 Defining The Total Energy of Zn and Zn2
Structural, Electronic and Phonon Properties of Perovskite Selgin AL O3 Type LaCRh3
Fabrication of Flexible Transparent Conducting Films with Özge SÜRÜCÜ O4 Silver Nanowires
Structural and Elastic Properties of CuInS2 by Means of Salih AKBUDAK O5 Density Functional Theory
First Principles Study of Structural, Elastic, Electronic, Optical, Lattice Dynamical and Thermodynamical Properties Salih AKBUDAK O6 of CuCr2Se4 Spinel
Electronic and Structural Properties of Full Heusler Selgin AL O7 Pd2CuGa: A DFT-Based First Principle Study
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Microstructure, Thermal, Mechanical and Hyperfine Hakan GÜNGÜNEŞ O8 Interaction of Some Ni-Mn-In-Fe Alloys
Mechanical, Vibrational and Thermodynamical Properties of Ayşenur GENCER O9 Ti2SiB MAX Phase
Hydrogen Storage Properties of MgTiO3Hx Ayşenur GENCER O10
Theoretical study of Tl single and double layer on the Ceren TAYRAN O11 Si(111)-(√7×√3) surface
Spin-Orbit Interaction Effect on Superconductivity in the H. Yasin UZUNOK O12 Filled Skutterudites XPt4Ge12(X= Ba, Sr, and Th)
The application of asymptotic iteration method to solution of Zeynel YALÇIN O13 eigenvalue problem for one dimensional potential
Immobilization of 6-Phosphogluconate Dehydrogenase on Selmihan ŞAHİN O14 Magnetic Nanoparticles
Thermionic Vacuum Arc (TVA) Method for Production of Volkan ŞENAY O15 the Advanced Materials
The First Principles Study On The Electronic And Mechanical Properties Of The New Half-Metallic Aytaç ERKİŞİ O16 Ferromagnet Copper-Based Telluride (Cu3MnTe4)
Predicting Chemical Bioavailability of Fluoxastrobin by DFT Emine TANIŞ O17 calculations
Structural, Vibrational and Electronic Properties of 4,4'-Bis Emine TANIŞ O18 (3-ethyl-N-Carbazolyl)-1,1'-Biphenyl (ECBP)
Effect of oxidizer concentration on combustion Murat ŞAHİN O19 characteristics of a diffusion methane flame
A review of numerical studies on energy storage in phase Murat ŞAHİN O20 change materials(PCMs)
Determination of HMF and metal contents in Trademark and Gamze Bakır GÜVEN O21 Kırşehir regional pekmez
Determination and consumption of HMF value in different brand honeys sold in the market and the Kırşehir regional Gamze Bakır GÜVEN O22 honeys
Synthesising and Characterization of New o-vanillin Murat ÇINARLI O23 Derivative Schiff Base
Synthesis and Characterization of New A Hydrazoneoxime Murat ÇINARLI O24
BUPRESTIDAE BIODIVERSITY OF THE MT. ZİYARET Üzeyir ÇAĞLAR O25 (HATAY)
Synthesis and Characterization of Novel Poly(Ɛ- caprolactone) and Poly(L-Lactide) Macromonomers using m- Murat MISIR O26 xylylene-bis-(1-hydroxy-3-thia-propane) as the initiator
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Parameters to be Considered When Meteorological Station Dilek FERUDUN O27 Location Selection is Determined: Mugla Example
Synthesis and Characterization of Novel Poly(Ɛ- caprolactone) and Poly(L-Lactide) Macromonomers using o- Murat MISIR O28 xylylene-bis-(1-hydroxy-3-thia-propane) as the initiator
Spectroscopic determination of lead (Pb) amount in some Murat ÇANLI O29 plant species located around Kırşehir-Mucur highway
Spectroscopic determination of cadmium (Cd) amount in Murat ÇANLI O30 some plant species located around Kırşehir-Mucur highway
Modification of zeolite with bio-resin Murat ÇANLI O31
A DECISION SUPPORT SYSTEM SUGGESTION IN ACADEMIC PERSONNEL PERFORMANCE Emrah AYDEMİR O32 EVALUATION
Structural, thermal and vibrational properties of poly- Sibel ÇELİK O33 hexamethylene biguanide hydrochloride (PHMB)
Investigation of photophysical and toxicity properties of Sibel ÇELİK O34 Pyraclostrobin
Determination of Some Indazoles as Aldose Reductase Zuhal ALIM O35 Inhibitors
Scattering mechanisms of GaAsN/GaAs Abdullah YILDIZ O36
Transparent Luminescent Solar Converters for Novel Solar Abdullah YILDIZ O37 Cells Applications
A Theoretical Investigations of Electronic and Structural Nihat ARIKAN O38 Properties of Full Heusler PtRuSc2
Computational Investigations of Lattice Dynamic Properties Nihat ARIKAN O39 of HfIr
Ab-initio investigation of structural, electronic and elastic Ahmet İYİGÖR O40 properties for L12 phase of ZrHg3 compound
Physical Properties and Electronic Structure of B2 Type Ahmet İYİGÖR O41 OsTc
The mechanical and anisotropy properties of α-RuCl3 Engin DELİGÖZ O42 compound
Structural determination and physical properties of CuB2: a Engin DELİGÖZ O43 first principles study
Mechanical and vibrational properties of α- and ß-MgAl2Ge2 Hacı ÖZIŞIK O44 compound: Ab-initio study
The first principles structural study on the Barium Oxonitrido Hacı ÖZIŞIK O45 silicate (BaSi4O6N2) compound
First-principles structural, electronic and elastic properties of Abdullah CANDAN O46 Ru2CuGa alloy
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Quantum chemical simulations of solvent influence on Absorption and Emission spectra of 9-Bromoanthracene and Ahmet ATAÇ O47 9-Bromophenanthrene
First Principle Study of Structural, Electronic and Mechanical Ahmet İYİGÖR O48 Properties of Full Heusler Ir2VAl
DFT understandings of structural, mechanical stability and Mustafa ÖZDURAN O49 magnetic properties of L12 type FeNb3 compound
Optimizing of cleaning procedure of Si wafers for Nur Efşan KÖKSAL O50 photovoltaic applications n-ZnO/p-Si heterostructure as a photodiode Nur Efşan KÖKSAL O51
EFFECT OF CO-DOPED ZnO BLOCKING LAYER ON DYE-SENSITIZED SOLAR CELL PHOTOELECTRICAL Kenan ÖZEL O52 CHARACTERISTICS
IMPROVEMENT OF PERFORMANCE OF DYE- SENSITIZED SOLAR CELLS BY APPLYING BLOCKING Kenan ÖZEL O53 LAYER
The effect of Cu and Co-doped ZnO blocking layers on the Aycan ATLI O54 performance of DSSCs
Improvement of the performance of DSSCs by tuning Aycan ATLI O55 ZnO:Al compact layer
Ionization energy of two-electron quantum dot with parabolic Yusuf YAKAR O56 potential
Various excited energy states of two-electron quantum dot Yusuf YAKAR O57
Molecular structural analysis and spectral investigation of 2- Etem KÖSE O58 chloroethyl benzene
The effect of chain length in ionic liquids onto protein stabilization: The case of [CnC1im][PF6] via DFT and Fehmi BARDAK O59 molecular docking approach
Investigation of structural, electronic, elastic and vibrational properties of TiHg3 intermetallic compound by first Abdullah CANDAN O60 principles calculations
A theoretical study of the electronic structure, magnetic and Abdullah CANDAN O61 mechanic properties of Fe3Nb compound
An investigation of inverse Heusler Ti2FeSn alloy by first- Mustafa Oğuzhan ALTAY O62 principles computational method
Ab initio calculation of inverse Heusler alloy Ti2FeSb using Mustafa Oğuzhan ALTAY O63 density functional theory
Optical behaviours of hetero-solution of organic small Bayram GÜNDÜZ O64 molecule and nanofiber
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Refractive indices and dispersions of PTCDI-C5: PPTTPP (1:1) hetero-solution for different concentrations and Bayram GÜNDÜZ O65 relations
Evaluation of Performance of Functionals to Estimate Charge Emine BABUR ŞAŞ O66 Transport Properties and Excited-State Energies
Comparison of the dielectric and refractive indices of the Emine BABUR ŞAŞ O67 TDAPA organic semiconductor for various conditions
ANESTHESIA AND CEMENT SYNDROME Fatma ÇELİK O68
Ab initio study of structural and mechanical properties of Emre BÖLEN O69 two-dimensional Mo2ScC2
First Principles Study of structural, electronic and Emre BÖLEN O70 thermoelectric properties of Mo2ScAlC2
Theoretical study of the electronic structure properties of Tankut ATEŞ O71 MgO
Thermodynamic properties of MgO: A theoretical study Tankut ATEŞ O72
Polymer Gel Gated Organic Field Effect Transistors Arif KÖSEMEN O73
Electrical Characterization of Low Density Polyethylene Arif KÖSEMEN O74 (LDPE) foil for GEMs
Dentisty Functional Theory Computations: Chemical Activity Zeynep DEMİRCİOĞLU O75 Analyisis with Electrophilic and Nucleophilic Nature
Hirshfeld Surface Analysis and Chemical Computational Zeynep DEMİRCİOĞLU O76 Methods for the Characterization of Schiff Bases
A first principles study on the orthorhombic ScNiAl3 Mehtap ALTAY O77
The first-principle study on the Holmium oxonitridosilicate (Ho3Si5N9O) Compound: Mechanical and electronic Mehtap ALTAY O78 properties
Green Synthesis of Platinum Nanoparticles Using Antioxidants Extracts and Investigation of Their Catalytic Muradiye ŞAHİN O79 Activity in Degradation of Dyes
Nutritional Evaluation of Freshwater Macroalga Cladophora İlkay AÇIKGÖZ ERKAYA O80 glomerata (Linnaeus) Kützing
INVESTIGATION BY TIME SERIES ANALYSIS OF Ufuk KARADAVUT O81 TIME VARIABLE CHANGE OF THYME AGRICULTURE
Charged Particle Penetration Distance, Material Stopping Power and Mass Attenuation Coefficient Calculations for Mert ŞEKERCİ O82 Nuclear Reactor Control Rod Material Europium
Double Differential Cross–Section Calculations for Mert ŞEKERCİ O83 27Al(d,xn)
THEORETICAL CALCULATION OF (hkl) PLANE Hamza Yaşar OCAK O84 ENERGIES IN Fe – 40 % Al ALLOY
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XRD ANALYSIS OF TEMPERATURE CHANGE OF CRYSTAL BRAIDING PARAMETER IN Al-6Mg-1.1Sc Gencer SARIOĞLU O85 ALLOY
Elastic anisotropy of BaF2 Emre GÜLER O86
Some elastic and mechanical properties of BaF2 Melek GÜLER O87
Evaluation of Local People’s Point of View to Usage of Solar Dilek FERUDUN O88 Energy by Cluster Analysis: Kırşehir Case
Meteorological Drought Analysis Using Palmer Drought Dilek FERUDUN O89 Index: City of Kırşehir Example
Campus Walking Distances, Case Study Ahi Evran Seda ÇELLEK O90 University Bağbaşı Campus
Campus Planning in Newly Established Universities, Case Seda ÇELLEK O91 Study Kırşehir Ahi Evran University
Chromosomal effect of cadmium (Cd) on some plant species Hakan SEPET O92 like Phaseolus vulgaris and Cicer arietinum
Chromosomal effect of lead (Pb) on some plant species like Hakan SEPET O93 Phaseolus vulgaris and Cicer arietinum
KARYOLOGY OF CERTAIN TYPES OF FEED Hakan SEPET O94 SAINFOIN
The Structural, Electronic and Mechanical Properties of Mustafa ÖZDURAN O95 Ga3BN4: an Ab-initio Study
The Investigations Structural, Electronic and Mechanical Mustafa ÖZDURAN O96 Properties Ge3B Compound
Optimization Applications of Voltage Stability in Power Salih ERMİŞ O97 Systems by Meta-Heuristic Methods
Calculation of Carrier Density and probability density Beyza SARIKAVAK LİŞESİVDİN O98 calculations of heterostructures*
HR-XRD Characterizations of Ultra Thin Barrier HEMT Beyza SARIKAVAK LİŞESİVDİN O99 Structures
Bandwidth-enhanced polarization independent metamaterial Fulya BAĞCI O100 absorber with Z-gap resonators
Tunable electromagnetic induced transparency with Fulya BAĞCI O101 microstrip coupled split-ring resonator
The evaluation of spheroid formation of 3D cell model culture in Cisplatin (Cis), 5-Fluorouracil(5-Fu) and Fatma Kübra ATA O102 Gemcitabine(Gem) resistant triple negative breast cancer
Molecular docking of Anonaine metabolite of Annona Fatma Kübra ATA O103 muricata Linn on human topoisomerase II alpha
Associations of Between IL-6 Gene Variation and Oral Ayşe Feyda NURSAL O104 Squamous Cell Carcinoma (OSCC)
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Analysis of Interleukin-1 Receptor Antagonist VNTR variant Ayşe Feyda NURSAL O105 in Recurrent Aphthous Stomatitis
Effect of IL-6 rs1800795 and rs1800796 Variants on Ayşe Feyda NURSAL O106 Susceptibility to Knee Osteoarthritis in Turkish Population
Determination of Trace Copper in Some Food and Biological Harun ÇİFTÇİ O107 Samples After Sepration and Preconcentration Procedure
Determination of Lithium from Water Samples After Separation/Preconcentration Using K-Birnessite with Layer- Harun ÇİFTÇİ O108 Structure Material Form (KBRLSM)
MODIFICATION OF GROUNDNUT OIL VIA Erdal KARADURMUŞ O109 DIENOPHILES
In vitro cytotoxic evaluation on cancer cell lines and spectroscopic analysis of methyl-5-bromo-2-chloropyridine- Zühre ÇALIŞIR O110 3-carboxylate molecule by DFT
Spectroscopic analysis and study of in vitro cytotoxicity of 4- Zühre ÇALIŞIR O111 chlorophenylboronic acid in Human Cervical (HeLa) cell line
Structural phase transition and electronic properties of CdSe Cihan KÜRKÇÜ O112 under high pressure
The investigation of structural and electronic properties of Cihan KÜRKÇÜ O113 CdS via local density approximation
The Structural Properties of Some Mercury Chalcogenides Cihan KÜRKÇÜ O114 under high pressure
Electronic, magnetic and elastically studies of Ti2IrAl alloy Evren Görkem ÖZDEMİR O115
Density functional investigations of structural and magnetic Evren Görkem ÖZDEMİR O116 properties of full-Heusler alloy - Ti2ReSi using GGA method
Simulation of a Hybrid PV/Wind Power System using Mohammed ALBABA O117 HOMER
Intelligent Hybrid Control Management System Omar Farhan AL-HARDANEE O118
Simulation with Using PLC for Ameliorating Hybrid Power Ahmed KASAPBAŞI O119 Control System
Antioxidant and Structural Properties of ZnO Nanoparticles Ercan KARAKÖSE O120 by Grapefruit Extract
Investigation of Microstructural Properties of Rapidly Ercan KARAKÖSE O121 Solidified Al-10 Si Alloy
POSTER SESSION
Polarizability and oscillator strength of hydrogen atom inside Yusuf YAKAR P1 a spherical box
Structural, electronic, optical and thermodynamic properties Mohamed Amine GHEBOULI P2 of SrxCa1-xO, BaxSr1-xO and BaxCa1-xO alloys
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Ab-initio Investigation of The Ag-Sc Binary System Ilhem AGGOUN P3
The algae (except Bacillariophyta) of Uyuz (Kömüşini) Lake İlkay Açıkgöz ERKAYA P4
FIRST PRINCIPLES INVESTIGATION OF STRUCTURAL, ELASTIC, ELECTRONIC PROPERTIES Zeynel YALÇIN P5 OF RuNb AND RuSc COMPOUNDS
Degradation of Rhodamine B, Methylene Blue and Methyl Orange Using Biologically Synthesized Antioxidant Silver Muradiye ŞAHİN P6 Nanoparticles
Thermodynamic assessment of the system (Ga-Sc) supported Fatima DZIRI P7 by first-principles calculations
Half-metallic studies on inverse Ti2ReGe full-Heusler Ziya MERDAN P8 compound
Efficiency of CP-Correction Method In Describing The Gökay UĞUR P9 Binding Energy of Ge2, As2 and Se2 Utilizing pbe0 Method
Effect of Inner Shell and Diffuse Functions on Binding Şule UĞUR P10 Energy of Cu2
Molecular screening of Anonaine- Glutathione S-Transferase isozyme 6 and 7 complex in Drosophila melanogaster using Fatma Kübra ATA P11 docking
Theoretical study of monolayer Sn covered W(110) surface Mehmet ÇAKMAK P12
A detailed X-ray diffraction (XRD) characterization of ZnO Tankut ATES P13 structure
Evaluation of the efficiency of heterogeneous photo catalysis Khedidja CHEHHAT P14 ZnO/ ceramic on dyes
Investigation of Electronic Parameters of n-type-6H-SiC/Au Hayati ALTAN P15 Schottky Diode with Polimer Interface
Thermodynamic study of the binary systems (Si-W) , (Ti-B) Hamizi CHAHIRA P16
FREQUENCY DEPENDENCE OF DİELECTRİC Emine KARAGÖZ P17 PROPERTİES OF Al/N-T Nft/p-Si/Al STRUCTURE
STRUCTURAL AND MORPHOLOGİCAL CHARACTERİSTCS OF Al/p-Si/Al, Al/N-F Nft/p-Si/Al Emine KARAGÖZ P18 AND Al/N-T Nft/p-Si/Al SCHOTTKY BARRİER DİODES
Theoretical Predictions of Ti2ReSn Full-Heusler Compound Evren Görkem ÖZDEMİR P19 Using Wien2k: Ab-Initio Calculations
Novel Poly(?-caprolactone) and Poly(L-Lactide) Macromonomers Bearing 2-Thiophene Ethoxy Units: Murat MISIR P20 Synthesis and Characterization
Electrical measurements of Au/P3HT:PCBM(1:1)/n-6H- Hayati ALTAN P21 SiC/Ag Schottky diode depends on temperature
WITAM – 2018 https://witam2018.ahievran.edu.tr IS1
Theoretical studies of solid surfaces and interfaces
Gyaneshwar P. Srivastava
School of Physics, University of Exeter, Exeter EX4 4QL, United Kingdom
Abstract: In this talk I will present a non-mathematical discussion of issues related to atomic-level theoretical modelling of solid surfaces and interfaces. I will then present results of three case studies: electron surface states and electron image states of In nanostripes on Si(111) [1]; magnetic properties of O2 adsorbed graphene nanoribbons [2]; and thermal boundary (Kapitza) resistance at a PbTe/PbSe interface [3].
References 1. Miwa and Srivastava, Surf. Sci. 473, 123 (2001) 2. Veiga, Miwa and Srivastava, J. Chem. Phys. 128, 201101 (2008) 3. Al-Otaibi and Srivastava, J. Phys. CM 28, 145304 (2016)
WITAM – 2018 https://witam2018.ahievran.edu.tr IS2
ÇEMAŞ CASTING INDUSTRY
Kaan Özkan
Çemaş Döküm Sanayi A.Ş., Kırşehir/Türkiye
Abstract: Being a global supplier to world's biggest automotive giants is not easy. Maintaining it for 42 years in a highly advancing technology environment is even harder. It not only requires following up, implementing latest technologies and using advanced materials, but also to take part in technological developments. Çemaş, a global player in casting industry was founded in 1976. We are a part of Turkish Işıklar group and quoted in Istanbul Stock Exchange. Our factory in Kırşehir is on a land of 120,000 m2 with around 500 employees. Unlike any other casting company in Turkey, Çemaş makes a unique production of grinding balls for cement industry. We are the only producer of these in Turkey. We also produce casted and fully finished parts of world's automotive giants for both their factories in Turkey and abroad. Our export business, which is now more than half of our sales, include durable good factories as well as trucks, tractors, trains, cranes, machinery, reductors and marine. Our business development department handles several research projects in line with our customer's needs. We are proud to be working together with Ahi Evran University's academicians in some of these projects and hope to increase them further to serve Turkish economy.
WITAM – 2018 https://witam2018.ahievran.edu.tr IS3
First-principle calculations of lattice dynamics and neutron scattering cross-sections: theory and applications to nuclear materials
Abdallah Qteish
Physics Department, Yarmouk University, Irbid – Jordan
Abstract: Vibrational properties are basic ingredients required to study various properties of solids materials, such as thermal properties (thermal expansion, heat capacity, … etc), thermal and electrical conductivities, superconductivity, phase transitions under pressures and temperatures, and others. In this talk I will represent first a panoramic view of lattice dynamics, focusing on the key developments in both the experimental and theoretical (computational) techniques. Then, I will briefly introduce the state-of-art computational methods currently used to calculate the lattice dynamics properties of crystalline solids, namely first-principle calculations based on density functional theory using both the direct and linear response approaches. Finally, as an application, I will focus on the neutron scattering properties of some important nuclear materials, namely MgO, BeO, MgF2, BeF2 and UN. After a brief description of the basic theory of thermal neutron scattering in crystalline solids, I will represent our calculated results for inelastic, elastic and absorption cross-sections of the above materials. These properties will be used investigate the neutron filter efficiency of MgO, BeO, MgF2 and BeF2, and the usage of UN (namely U15N) as a fuel in the next generation of nuclear reactors.
WITAM – 2018 https://witam2018.ahievran.edu.tr IS4
The effect of Spin-orbit interaction on the superconducting properties of the cubic Laves CaIr2 and CaRh2: First-principles approach
Hüseyin M. Tütüncüa,b
a Sakarya Üniversitesi, Fen-Edebiyat Fakültesi Fizik Bölümü, 54187 Sakarya/Türkiye bSakarya Üniversitesi, BİMAYAM(Biyomedikal, Manyetik ve Yariletken Malzemeler Araştırma Merkezi), 54187 Sakarya/Türkiye
Abstract: We have studied the structural, electronic, vibrational, and electron-phonon interaction properties of the cubic Laves-phase compounds CaIr2 and CaRh2. Even though the spin-orbit interaction(SOI) does not significantly changes in structural parameters, it lifts the degeneracies of some bands near the Fermi level, yet with a much smaller amount for CaRh2. The effect of SOI on the lattice dynamical properties of both materials is considerable, and makes low- frequency phonon branches harder, and the electron-phonon coupling parameter (휆) is lowered from 1.43 to 1.05 for CaIr2 and from 1.17 to 0.96 for CaRh2. On the other hand, the logarithmically averaged phonon frequency 휔푙푛 is enhanced from 79.60 to 100.97 K for CaIr2 and from 120.20 to 140.80 K for CaRh2 with the inclusion of SOI. With the help of the calculated values of 휆 and 휔푙푛, the superconducting critical temperatures (Tc) are determined to be 5.94 K (7.34 K without SOI) for CaIr2 and 6.97 K (9.08 K without SOI) for CaRh2. The superconducting critical-temperature values with SOI coincide very well with corresponding experimental values of 5.80 and 6.40 K. These results indicate that SOI is quite important for the physical properties of both materials.
Figure 1 The cubic Laves crystal structure of CaIr2 and CaRh2.
WITAM – 2018 https://witam2018.ahievran.edu.tr IS5
Thermodynamics for modelling of multicomponent phase diagrams The materials disigne and the industriel applications
Aissa Belgacem-Bouzida
Laboratory of Physical and chemical study of materials (LEPCM) Physics Department, Faculty of Science, University of Batna 1, Algeria e-mail: [email protected]
Abstract: Phase diagrams are visual representations of the stable of a material as function of temperature, pressure and concentration of the components and they are described as roadmaps for materials development. In recent years, the development of phase diagram calculations for multicomponent system using the calphad approach has proved to be very important in resolving industrial problems. This development is due to the progress in the description of the thermodynamic behaviour of solution phases and to advances in computer software. The calculation of phase diagrams (CALPHAD) method describes the Gibbs energy of each phase as function of composition, temperature and if needed pressure and is used to calculate equilibrium phases by the minimizing the Gibbs energy of the system:
퐺 = ∑ 퐺휑 = 푚푖푛푖푚푢푚
The parameters of these functions are obtained from experimental data. Density functional theory (DFT) based on resolving the Schrodinger equation can be used to predict some of these data when the experimental methods cannot be conducted. The Calphad method is implanted in a number of software tools and can used to obtain thermodynamic and physical property databases and extrapolate them to the higer order systems. The goal of this work is to show with some examples in the metallurgical field how the coupling between thermodynamics, phase diagrams and density functional theory data allowed a number of applications to be undertaken and constructed progress in the design of new materials and the development of new process.
References 1. M. Hillert, Phase equilibria, phase diagrams and phase transformation, Cambridge University, 2008. 2. L. Kaufman, H. Bernstein, Computer Calculation of Phase Diagram. Academic Press, New York 1970. 3. H. L. Lukas, S. G. Friesand B. Sundman, Computational thermodynamics, the calphad method, Cambridge University, 2007. 4. U. R. Kattner, G. Eriksson, R. Schmid Fitzer, B. Sundman, V. Swamy and M. Schalin, Calphad, 24, 55-94, 2000.
WITAM – 2018 https://witam2018.ahievran.edu.tr IS6
Thermodynamic assessment of Sr-X (X=Ge, Si, Pb, Sn) systems supported by ab-initio calculations
Yassine Djaballaha, Ahmed Said Amera, Gokay Ugurb and Aissa Belgacem-Bouzidab
aLaboratory of Physical and chemical study of materials (LEPCM) Physics Department, Faculty of Science, University of Batna 1, Algeria bDepartment of Physics, Faculty of Science, Gazi University, 06500, Teknikokullar, Ankara, Turkey e-mail: [email protected]
Abstract: Thermodynamic modeling of the Sr-X (X=Ge, Si, Pb, Sn) systems was carried out via a hybrid approach of CALPHAD (CALculation of PHAse Diagrams) and ab-initio calculations. The enthalpies of formation of the compounds in these systems are computed via ab-initio calculations by using the VASP code. The CALPHAD assessment of the four systems was then performed by considering both the ab-initio computed enthalpies of formation and the experimental phase equilibrium data. The liquid phase was modeled with Redlich-Kister polynomial and the intermetallics compounds were described as stoichiometric compounds. A consistent thermodynamic data set and phase diagrams for the Sr-X (X=Ge, Si, Pb, Sn) system are obtained.
References 1. L. Kaufman, H. Bernstein, Computer Calculation of Phase Diagram. Academic Press, New York 1970. 2. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, Calphad, vol. 28, pp. 79-90. 2004. 3. W. Kohn, L. J. Sham, Phys. Rev., vol. 140, pp. A1133. 1965. 4. Y. Djaballah, Phd thesis, University of Batna, Algeria(2005).
WITAM – 2018 https://witam2018.ahievran.edu.tr O1
E-Pharmacophore modeling, molecular docking, conformational analysis and in-vitro evaluation of coumarin as estrogen receptor α (ERα) inhibitors.
R. Shylaja, and C. Meganathan
Department of Physics, Central Institute Of Plastics Engineering and Technology, Guindy, Chennai 600 032, Tamil Nadu, India. e-mail: [email protected]; Tel: +91 9840774537.
Abstract: The drug resistance is one of the major causes of mortality in estrogen receptor α (ERα) positive breast cancer. One of the mechanisms of drug resistance is mutation in ligand binding domain. In our work we utilize the wide harmacological application of coumarin to combat the drug resistance. The study focus on identifying the potency and structural features of coumarin required for inhibition of ERα positive breast cancer, with mutation in ligand binding domain. In the process the in-house stock of coumarins are subjected to computational drug designing techniques like E-pharmacophore generation, molecular docking and conformational analysis. The docking and consecutive conformational analysis showed that the compound 2, showed good antagonist property. The in-vitro cytotoxicity studies of compound 2, in Mammary cancer (MCF-7) cell line further fortifies the antagonist nature of compound for ERα.
Keywords: ERα; ligand binding domain; Coumarin; E-pharmacophore; molecular docking; in- vitro studies
WITAM – 2018 https://witam2018.ahievran.edu.tr O2
Assesment of MP2, CCSD and CCSD(T) Methods In Defining The Total Energy of Zn and Zn2
S. Akbudak1, and G. Uğur2
1Department of Physics, Faculty of Arts and Sciences, Adiyaman University, 02100 Adiyaman,Turkey 2Department of Physics, Faculty of Science, Gazi University 06500 Ankara, Turkey
Abstract: We have investigated the convergence pattern of total energy of Zn and Zn2 using correlation consistent cc-pVXZ (X = D, T, Q, 5) basis sets where X is maximum angular momentum number in basis set. All calculations are carried out with MP2, CCSD and CCSD(T) methods. Since CCSD (T) is accepted as the gold standard method in electronic structure theory calculations we have used the results of this method as benchmark to compare the results obtained with MP2 and CCSD. Two point extrapolations to complete basis set (CBS) limit were applied to speed up convergence and decrease the basis set incompleteness error (BSIE). It has been shown that CCSD method is suitable to obtain the desired accuracy which will reduce time significantly by eliminating the use of computationally demanding CCSD(T).
References 1. J. P. Perdew, A. Ruzzinszky, J. Tao, V. N. Staroverov, G. E. Scuseria et al., J. Chem. Phys. 2005, 123, 062201.
WITAM – 2018 https://witam2018.ahievran.edu.tr O3
Structural, Electronic and Phonon Properties of Perovskite Type LaCRh3
Selgin ALa, Ahmet İYİGÖRb, Nihat ARIKANc
aDepartment of Physics,Faculty of Art and Science, Ahi Evran University, Bağbaşı-TR-40200 Kırşehir, Turkey bCentral Research and Practice Laboratory (AHİLAB), Ahi Evran University, 40200 Bağbaşı- Kırşehir, Turkey cDepartment of Mathematics and Science Education, Education Faculty, Ahi Evran University, 40100 Kırşehir, Turkey
Abstract The structural, electronic and phonon properties of perovskite type LaCRh3 in the cubic phase were systematically investigated by means of the density functional theory. The computed lattice constants and bulk modulus are well in accordance with the literature. The mechanical stability of the compound was examined via obtained elastic constants. The electronic band structure of the compound suggests that the material is metallic in nature. In addition, phonon distribution curves and their corresponding density of states were obtained using the linear response approach by means of the density functional perturbation theory. The phonon properties investigation exhibited that perovskite type LaCRh3 is dynamically stable.
WITAM – 2018 https://witam2018.ahievran.edu.tr O4
Fabrication of Flexible Transparent Conducting Films with Silver Nanowires
Özge Sürücü
Department of Physics, Kirsehir Ahi Evran University, 40100, Kırsehir, Turkey Center for Solar Energy Research and Applications (GÜNAM), METU, Ankara 06800, Turkey e-mail: [email protected]
Abstract: Transparent conducting electrodes are widely used in optoelectronic devices such as LCD panels, OLED’s, Solar Cells, touch screens. For these applications, the electrodes should be highly transparent to visible light with a high conductivity. Indium Thin Oxide (ITO) is generally used materials with the >90% transmittance at 550 nm and a resistivity of 10 Ω/□ on glass. But, there are some drawbacks of ITO for use in the upcoming generation of lower cost, flexible, solution-processed electronics; namely, ITO has poor mechanical flexibility, needs vacuum based processes, and includes indium, which is expensive and in limited supply. Silver nanowires (AgNWs) are the powerful candidate for transparent conducting electrodes, which enables largescale, rapid, and inexpensive solution-processed devices, as well as flexible electronics. In this work, AgNWs have been deposited onto flexible PET substrates as a film by using vacuum filtration method. Then, Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM), transmission and the electrical measurements have been carried out to determine the physical properties of the films. Flexible transparent conducting films with AgNWs have been achieved with >90% transmittance and 60 Ω/□ resistivity.
*This study was supported by TÜBİTAK 1512 (Bireysel Aşamalı Destek Programı BİGG) with the project number of 2170087
References 1. Ye, S.; Rathmell, A. R.; Chen, Z.; Stewart, I. E.; Wiley, B. J. Metal Nanowire Networks: The Next Generation of Transparent Conductors. 2. Cairns, D. R.; Witte, R. P.; Sparacin, D. K.; Sachsman, S. M.; Paine, D. C.; Crawford, G. P.; Newton, R. R. Strain-Dependent Electrical Resistance of Tin-Doped Indium Oxide on Polymer Substrates. Appl. Phys. Lett. 2000, 76 (11), 1425−1427.
WITAM – 2018 https://witam2018.ahievran.edu.tr O5
Structural and Elastic Properties of CuInS2 by Means of Density Functional Theory
S. Akbudak1, and Ş. Uğur2
1Department of Physics, Faculty of Arts and Sciences, Adiyaman University, 02100 Adiyaman,Turkey 2Department of Physics, Faculty of Science, Gazi University 06500 Ankara, Turkey
Abstract: Structural and elastic properties of the CuInS2 has been studied using first principles density functional theory (DFT) within Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional implemented in VASP package. It has been shown that studied material is mechanically stable from well known mechanical stability criteria. Structural parameters such as lattice constants, bulk modulus and young modulus are in good agreement with literature.
References
1. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 1993, 48, 4978. 2. G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 1996, 54, 11169. 3. G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 1999, 59, 1758.
WITAM – 2018 https://witam2018.ahievran.edu.tr O6
First Principles Study of Structural, Elastic, Electronic, Optical, Lattice Dynamical and Thermodynamical Properties of CuCr2Se4 Spinel
S. Akbudak1, A. K. Kushwaha2, G. Uğur3 and Ş. Uğur3
1Department of Physics, Faculty of Arts and Sciences, Adiyaman University, 02100 Adiyaman,Turkey 2Department of Physics, K.N. Govt. P.G. College, Gyanpur, Bhadohi-221304, India 3Department of Physics, Faculty of Science, Gazi University 06500 Ankara, Turkey
Abstract: The structural, elastic, electronic, lattice dynamical and thermodynamical properties of the CuCr2Se4 spinel studied under first principles density functional theory (DFT) using the Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional implemented in VASP package. We have also calculated sound velocities and Debye temperatures. The vibrational properties of above compound are calculated using the phonon software with the forces calculated with the VASP. The phonon dispersion relations show that there is no band gap which makes the studied material electrically conductive. However, from it has been observed that CuCr2Se4 spinel is mechanically stable due to the fact that it obeys the well known mechanical stability criteria.
References
1. A. Hirohata, K. Takanashi, J. Phys. D. Appl. Phys. 2014, 47, 193001 2. I. Zutic, J. Fabian, S. Das Sarma, Rev. Mod. Phys. 2004, 76, 323e410 3. R. Li, Z. Qua, L. Zhanga, L. Ling, W. Tonga, Y. Zhanga, Solid. State. Comm. 2010, 150, 2289-2293. 4. Y.D. Park, A.T. Hanbicki, J.E. Mattson, B.T. Jonker, App. Phys. Lett. 2002, 81 N 8, 1471.
WITAM – 2018 https://witam2018.ahievran.edu.tr O7
Electronic and Structural Properties of Full Heusler Pd2CuGa: A DFT- Based First Principle Study
Selgin ALa, Ahmet İYİGÖR,b Nihat ARIKANc aDepartment of Physics, Faculty of Art and Science, Ahi Evran University, Bağbaşı-TR-40200 Kırşehir, Turkey bCentral Research and Practice Laboratory (AHİLAB), Ahi Evran University, 40200 Bağbaşı- Kırşehir, Turkey cDepartment of Mathematics and Science Education, Education Faculty, Ahi Evran University, 40100 Kırşehir, Turkey
Abstract By applying first principle calculations within the density functional theory (DFT), the structural and electronic properties of Full Heusler Pd2CuGa in the cubic form with the space group of Fm-3m (#225) have been investigated within the generalized gradient approximation (GGA). The atomic structure in the material is fully relaxed and the optimized lattice constant (a0), bulk modulus (B) and the elastic constants (Cij) are obtained and evaluated. The electronic structure is also computed and compared in detail with available data. The electronic structure of Pd2CuGa shows no band gap at the Fermi level. The calculated total density of states suggest that Pd2CuGa is metallic in nature where Fermi level is dominated by Cu 3d and Pd 4d electrons. Based on the calculations, Full Heusler Pd2CuGa exhibits no magnetic property.
WITAM – 2018 https://witam2018.ahievran.edu.tr O8
Microstructure, Thermal, Mechanical and Hyperfine Interaction of Some Ni-Mn-In-Fe Alloys
H. Gungunes
Universty of Hitit Art and Science Faculty Department of Physics Corum/Turkey [email protected]
Abstract: In this study, the effect of Fe element on the morphological, thermal, mechanical and magnetic properties of Ni-32.8Mn-4.6In-7.6Fe, Ni-37.3Mn-6In-6.1Fe and Ni-34.7Mn-4.3In-4.4Fe alloys were investigated. For the physical characterization of alloys; Scanning electron microscopy (SEM), Vickers micro hardness, differential scanning calorimetry (DSC), thermal mechanical analysis (TMA) and Mössbauer spectrometry were used. DSC, Mössbauer and Vickers micro hardness methods showed that the phase transformation temperatures increased with increase of the e / a ratio in the alloys. The amount of Fe showed no effect on the isomer shift value but increased the hardness of the alloys.
Figure 1. Mössbauer spectra of (a) Ni-32.8Mn-6.4In-7.6Fe (b) Ni-37.3Mn-6In-6.1Fe (c) Ni- 34.7Mn-4.3In-4.4Fe alloys
References 1. Jani, J.M., Leary M., Subic A., Gibson M.A., Materials and Design 56, 2014, 1078. 2. Maki, T.. Shape Memory Materials. Edited. by Otsuka, K. and Wayman C. M. England: Cambridge University Press. Sayfa 119. 1998 3. Jani, J.M., Leary M.,Subic A., Gibson M.A., Materials and Design, 56, 2014, 1078.
WITAM – 2018 https://witam2018.ahievran.edu.tr O9
Mechanical, Vibrational and Thermodynamical Properties of Ti2SiB MAX Phase
Ayşenur Gencer1,2, Gökhan Sürücü1,3,4
1Middle East Technical University, Physics Department, 06800, Ankara 2 Karamanoğlu Mehmetbey University, Physics Department, 70100, Karaman 3 Ahi Evran University, Electric and Energy Department, 40100, Kırşehir 4 Gazi University, Photonic Application and Research Center, 06500, Ankara
Abstract: MAX phases with M(n+1)AXn formula have good damage tolerance, good corrosion resistance, high strength and stiffness at high temperatures because of their metallic, ionic and covalent bonding [1,2]. X atom of the MAX phases is generally Carbon and/or Nitrogen atoms. There are a few studies where the X atom is Boron in the literature. Borides of MAX phases could have many technological applications due to the high neutron cross section and the stability of Boron. In this study, mechanical, vibrational and thermal properties of Ti2SiB have been investigated using Density Functional Theory(DFT). The Vienna Ab initio Simulation Package (VASP) [3] has been employed with Perdew-Burke-Ernzerhof (PBE) parametrization of the generalized gradient approximation (GGA) [4]. The elastic constants have been calculated using stress-strain method with the well-optimized structure, and then the mechanical properties have been obtained using these elastic constants (Cij). Moreover, Phonopy software [5] has been used for the vibrational and thermal properties calculation. The calculation results will be presented in this study.
Figure 1. The crystal structure of theTi2SiB.
This work was supported by the Ahi Evran University Research Project Unit under Project No PYO-KMY.4001.15.001.
References 1. M. Radovic and M.W. Barsoum, Am. Ceram. Soc. Bull. 92 (2013), pp. 20–27. 2. Z.M. Sun, Int. Mater. Rev. 56 (2011), pp. 143–166. 3. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6 (1996), pp. 15–50. 4. J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (1996), pp. 3865–3868. 5. A. Togo and I. Tanaka, Scr. Mater. 108 (2015), pp. 1–5.
WITAM – 2018 https://witam2018.ahievran.edu.tr O10
Hydrogen Storage Properties of MgTiO3Hx
Ayşenur Gencer1,2, Gökhan Sürücü1,3,4
1Middle East Technical University, Physics Department, 06800, Ankara 2 Karamanoğlu Mehmetbey University, Physics Department, 70100, Karaman 3 Ahi Evran University, Electric and Energy Department, 40100, Kırşehir 4 Gazi University, Photonic Application and Research Center, 06500, Ankara
Abstract: Current energy requirements have been supplied from fossil fuels which cause the release of the greenhouse gases. Therefore, clean energy sources have been searched. Hydrogen energy is one of the promising clean energy sources. Hydrogen is the most abundant element on the Earth and the storage techniques have been studied including gas, liquid and solid state storage [1]. The solid state hydrogen storage has the advantage of having more gravimetric storage capacity. In this study, MgTiO3 has been investigated using Density Functional Theory and hydrogen bonding to MgTiO3 has been performed. The Vienna Ab initio Simulation Package [2] has been used for calculations. For pseudopotentials, Perdew-Burke-Ernzerhof (PBE) parametrization of the generalized gradient approximation (GGA) has been chosen [3]. The structural optimization and electronic properties including band structure and corresponding density of states have been studied for MgTiO3. Then hydrogen bonding studies have been started and MgTiO3H3, MgTiO3H6 and MgTiO3H8 have been studied. The calculation results will be presented in this study.
Figure 1. The crystal structure of MgTiO3 and MgTiO3H3
This work was supported by the Ahi Evran University Research Project Unit under Project No PYO-KMY.4001.15.001.
References 1. A. Züttel, Naturwissenschaften, vol. 91, no. 4, pp. 157–172, 2004. 2. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6 (1996), pp. 15–50. 3. J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (1996), pp. 3865–3868.
WITAM – 2018 https://witam2018.ahievran.edu.tr O11
Theoretical study of Tl single and double layer on the Si(111)-(√7×√3) surface
Ceren Tayrana, Bora Alkanb, Mehmet Çakmaka
aDepartment of Physics, Gazi University, TR-06500 Ankara, Turkey bDepartment of Engineering Physics, Ankara University, TR-06100 Ankara, Turkey
Abstract: First-principles density functional theory is used to calculate the atomic geometry and electronic structure of a single and double-layer of Thallium (Tl) on the Si(111)-(√7×√3) surface. Tl atom is adsorbed on surface in two different layers, namely, H3 (Tl is directly above a fourth-layer Si atom) and T4 (Tl is directly above a second-layer Si atom) for Tl single layer, H3-T4 (the first Tl layer at H3 site while the second layer at the T4 site), T4-H3 (the first Tl layer at T4 site while the second layer at the H3 site), rectangular (rect) and hexagonal (hex) for Tl double layer. The results indicate that when Tl atoms with single layer adsorb on Si(111) surface, the system has semiconductor character. But, when the Tl atoms with double layer on surface, the system shows metallic character.
Figure 1. Schematic top view (up panel) and side view (bottom panel) of Tl double layer as H3-T4 site (yellow, light gray and dark gray balls represent Si, first layer Tl and second layer Tl atoms, respectively).
References 1. J.W. Park and M. Ho Kang, Physical Review Letters, 2012, 109(16), 166102. 2. T. Suzuki, J. Lawrence, M. Walker, J. M. Morbec, P. Blowey, K. Yagyu, P. Kratzer and G. Costantini, Physical Review B, 2017, 96(3), 035412.
WITAM – 2018 https://witam2018.ahievran.edu.tr O12
Spin-Orit Effect on Superconductivity in the Filled Skutterudites XPt4Ge12(X= Ba, Sr, and Th)
Hüseyin M. Tütüncüa,b, Ertuğrul Karacab, H. Yasin Uzunoka,b, Gyaneshwar P. Srivastavac, Sadık Bağcıa
a Sakarya Üniversitesi, Fen-Edebiyat Fakültesi Fizik Bölümü, 54187 Sakarya/Türkiye bSakarya Üniversitesi, BİMAYAM(Biyomedikal, Manyetik ve Yariletken Malzemeler Araştırma Merkezi), 54187 Sakarya/Türkiye cSchool of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL, United kingdom
Abstract: We report a study on electronic, phonon, and electron-phonon interaction properties of filled Skutterudites XPt4Ge12 (X = Ba, Sr, and Th) using ab-initio method within the generalised gradient approximation with and without the spin-orbit interaction (SOI). The effect of SOI on the electronic, phonon, and electron-phonon interaction properties is more profound for ThPt4Ge12 containing heavier X elements rather than SrPt4Ge12 and BaPt4Ge12 which are containing relatively lighter X elements. The calculated electron-phonon coupling parameter values are 0,74 for BaPt4Ge12, 0,79 for SrPt4Ge12 and 0,69 for ThPt4Ge12 which suggest medium strength electron-phonon interaction for all compounds. The superconducting transition temperature with SOI is computed to be 5.36 K for BaPt4Ge12, 5.43 K for SrPt4Ge12 and 6.9 K for ThPt4Ge12 which coincide well with the respective measured values of 5.35 K, 5.4 K, and 4.62 K.
Figure 1. The unit cell of the filled skutterudites BaPt4Ge12 (X=Ba, Sr,and Th).
References 1. E. Bauer, A. Grytsiv, Xing-Qiu Chen, N. Melnychenko-Koblyuk, G. Hilscher, H. Kaldarar, H. Michor, E. Royanian, G. Giester, M. Rotter, R. Podloucky, and P. Rogl, Phys. Rev. Lett. 2007, 99, 217001 2. V. H. Tran, D. Kaczorowski, W. Miiller, and A. Jezierski, Phys. Rev. B 2009, 79, 054520
WITAM – 2018 https://witam2018.ahievran.edu.tr O13
The application of asymptotic iteration method to solution of eigenvalue problem for one dimensional potential
Z. YALÇIN
Yıldız Teknik Üniversitesi, İstanbul, Türkiye, [email protected]
Abstract: We use the asymptotic iteration method for solution of the Schrödinger equation with the x2 potentialsV(x) V0 (e 1) , V0 0 . For various values of V0 , iterative eigenenergies are calculated precisely. The findings are compared with the others obtained by some earlier studies.
WITAM – 2018 https://witam2018.ahievran.edu.tr O14
Immobilization of 6-Phosphogluconate Dehydrogenase on Magnetic Nanoparticles
Selmihan ŞAHİN
Suleyman Demirel University, Arts and Science Faculty, Department of Chemistry, Cunur, Isparta, 32260, Turkey. Email: [email protected] , +90246-2114340
Abstract: Magnetic nanoparticles are of great interest for researchers because of the applications including magnetic fluids, catalysis, biotechnology/biomedicine, magnetic resonance imaging, data storage, and environmental remediation (1, 2). Enzymes immobilized on magnetic nanoparticles have several advantages such as high enzyme loading, improved enzyme stability, superparamagnetism, large surface area to volume ratio, easily and effectively recovered by application of a magnetic field (1). 6-phosphogluconate dehydrogenase (6-PGDH) catalyzes the decarboxylation of 6- phosphogluconate to ribulose-5-P and CO2 and generates a molecule of NADPH (3) (illustrated below reaction) and is one of 13 enzymes in a synthetic pathway for the high-yield hydrogen production from starch and water developed by Zhang et al (4) .
3- + 2- 6-Phosphogluconate + NADP Ribulose-5-phosphate + CO2 + NADPH This synthetic pathway provides tree times higher H2 production than in natural bioconversion processes for biological production of H2 with zero net greenhouse gas emissions (5). In this study, 6-PGDH was immobilized on amino silane modified silica coated Fe3O4 nanoparticles by glutaraldehyde and determined its stability. Fe3O4 nanoparticles were prepared by a co-precipitation method, and then coated with silica generated by hydrolysis and condensation of tetraethoxysilane. The silica-coated Fe3O4 nanoparticles were further modified with 3-aminopropyltriethoxysilane. 6-PGDH was then immobilized on modified nanoparticles by using glutaraldehyde as a crosslinking agents. The objective was to determine the thermal and storage stability and reusability of immobilized 6-PGDH and to compare that with free 6- PGDH.
References 1. C. Lee, A. Au‐Duong, Emerging Areas in Bioengineering, 2018, 67-80. 2. A. Lu, E. L. Salabas, F. Schuth, Angew. Chem. Int. Ed., 2007, 46, 1222–1244. 3. F. Qadri, P. D. G. Dean, Biochem. J., 1980. 191, 53-62. 4. Y.-H. Zhang, B. R. Evans, J. R. Mielenz, R. C. Hopkins, M. W. W. Adams, PLoS ONE, 2007, e456, 1-6. 5. S. Cumana, J. Simons, A. Liese, L. Hilterhaus, I. Smirnova, Journal of Molecular Catalysis B: Enzymatic, 2013, 85–86, 220–228.
WITAM – 2018 https://witam2018.ahievran.edu.tr O15
Thermionic Vacuum Arc (TVA) Method for Production of the Advanced Materials
Volkan ŞENAY1, Soner ÖZEN2
1Department of Opticianry, Bayburt University, 69000, Turkey, e-mail: [email protected] 2Department of Occupational Health and Safety, Bozok University, 66300, Turkey, e-mail: [email protected]
Abstract: The typicalness of the thermionic vacuum arc (TVA) method requiring no sophisticated instrumentation is the use of a DC high voltage source and a high AC current electron gun to ignite the plasma. The main advantage of TVA is energetic ions coming on a sample provided by anode material besides the evaporated neutral atoms [1]. One of the greatest advantages of this method is produced in high purity of thin films because of high vacuum conditions. Within these advantages, the nanolayer thin films produced by TVA have compact morphology, low roughness, well-defined grains, and cohesive [2]. No waste is formed in the environment after the coating process. It is a completely environmentally method. TVA method is expedient, competitive process which high productive capacity for use in the industrial applications.
Figure 1. The experimental schematic view of TVA method.
References: 1. Vladoiu, R., et al., Synthesis Of Reinforced Magnesium Embedded In Carbon Matrix By Using Thermionic Vacuum Arc (TVA) Technology. Romanian Reports in Physics, 2016. 68(3): p. 1076-1084. 2. Şenay, V., et al., A new method for titania thin film production: Thermionic vacuum arc method. Journal of Thermoplastic Composite Materials, 2017. 30(6): p. 808-815.
WITAM – 2018 https://witam2018.ahievran.edu.tr O16
The First Principles Study* On The Electronic And Mechanical Properties Of The New Half-Metallic Ferromagnet Copper- Based Telluride (Cu3MnTe4)
Aytaç Erkişi
Department of Physics Engineering, Hacettepe University, Beytepe, Ankara, 06800, Turkey
Abstract: In this study, mechanical stability and electronic band structure with the calculated magnetic moments of copper-based telluride Cu3MnTe4 which conforms to 푃4̅3푚 space group with 215 space number, have been investigated in detail. The composition has ferromagnetic nature due to the plotted energy-volume graph in antiferromagnetic and ferromagnetic phases by using GGA within DFT. The calculated formation enthalpy shows that, this compound is thermodynamically stable and synthesizable material for technological applications. Due to GGA band structure, the chosen material has half-metallic character due to minority indirect band gap which is Eg = 0.99 eV with nearly integer total magnetic moment. The observed minority band gap is indirect gap which is from R to M point. Also, this compound has mechanical stability due to the calculated elastic constants satisfying Born-Huang criteria and is brittle material with negative Cauchy pressure and low Pugh’s ratio. The estimated anisotropy shear factor indicates that low anisotropic behavior. This compound with especially half- metallic electronic band structure can be good candidate for spintronic devices.
Cu
Mn Te
Figure 1. The three dimensional (3D) crystallographic shape of ternary copper telluride Cu3MnTe4.
* This research was supported in part by TÜBİTAK (The Scientific & Technological Research Council of Turkey) through TR-Grid e-Infrastructure Project, part of the calculations have been carried out at ULAKBİM Computer Center.
References 1. M.L. Doublet, S. Remy, F. Lemoigno, J. Chem. Phys., 2000, 113, 5879-5890. 2. J. Li, H.Y. Guo, D.M. Proserpio, A. Sironi, J. Solid State Chem., 1995, 117, 247- 255. 3. A.B. Kehoe, D.O. Scanlon, and G.W. Watson, J. Mater. Chem. C, 2015, 3, 12236- 12244.
WITAM – 2018 https://witam2018.ahievran.edu.tr O17
Predicting Chemical Bioavailability of Fluoxastrobin by DFT calculations
Emine Tanışa, Mustafa Kurbanb, Selin Özkan-Kotiloğluc, Sibel Çelikd
aKaman Vocational School, Ahi Evran University, TR-40100 Kırşehir, Turkey bDepartment of Electronics and Automation, Ahi Evran University, TR-40100 Kırşehir, Turkey cDepartment of Molecular Biology and Genetics, Ahi Evran University, TR-40100 Kırşehir, Turkey dVocational School of Health Services, Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: Fluoxastrobin, (E)-{2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yloxy]phenyl} (5,6-dihydro- 1,4,2-dioxazin-3-yl) methanone Omethyloxime, is a new strobilurin fungicide and due to its similarity to azoxystrobin and pyraclostrobin it is expected to have wide application. It mainly applied to crops, coffee, potatoes and green vegetables. Its fungicidal activity is based on its ability to inhibit mitochondrial reparation of fungus of interest (1,2). Recently it has been reported that it had high toxicity to zebrafish embryos and can cause DNA damage in earthworms (2,3). Therefore, it is important to know its physicochemical nature and thermal properties. At that viewpoint, we calculated absorbance and electron transport features as well as thermal properties such as heat capacity, entropy and enthalpy in gas environment to understand the risks in terms of environmental safety. Raman and IR activity spectra behaviors and HOMO-LUMO energy diagram in gas phase are indicated in Fig. 1.
Fig. 1. Raman and IR activity spectra and HOMO-LUMO energy diagram of Fluoxastrobin.
References 1. J.J. Yin, H.Y. Ma, A.Y. Guan and C.L. Liu, Pesticides, 2003, 42, 36-40. 2. C. Zhang, T. Zhou, J. Wang, S. Zhang, L. Zhu, Z. Du and J. Wang, Science of the Total Environment, 2018, 610-611, 769-775. 3. C. Zhang, L. Zhu, J. Wang, J. Wang, Z. Du, B. Li, T. Zhou, C. Cheng and Z. Wang, Science of the Total Environment, 2018, 642, 567-573.
*This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: KMY.A4.18.003).
WITAM – 2018 https://witam2018.ahievran.edu.tr O18
Structural, Vibrational and Electronic Properties of 4,4'-Bis (3-ethyl-N- Carbazolyl)-1,1'-Biphenyl (ECBP)
Emine Tanışa, Emine Babur Sasb, Mustafa Kurtc
a Kaman Vocational Schools,, Ahi Evran University, Kırsehir, Turkey bTechnical Sciences Vocational Schools, Ahi Evran University, Kırsehir, Turkey c Department of Physics, Ahi Evran University, Kırsehir, Turkey
Abstract: Organic semiconductors have attracted considerable interest in the last few years due to their low cost, flexibility and the potential for large-scale organic devices They are also promising for solid-state lighting that emits efficient white light emitting devices (WOLEDs) [1,2]. Carbazole-based host materials are often used for WOLED applications [3,4]. Carbazole-based organic semiconducting derivatives are promising host materials because of their rigid molecular structure, close HOMO and LUMO energy levels, hole transport properties and restricting backward energy transfer [5]. 4,4'-Bis (3-ethyl-N-carbazolyl)-1,1'-biphenyl (ECBP) molecule is carbazole derivative. In this work, spectroscopic and electronic properties of ECBP molecule, a carbazole-derived organic light emitting diode and host material, were investigated. Geometric parameters and vibrational wavenumbers of the ECBP molecule were computed with DFT/B3LYP 6-311++ G(d,p) basis set using Gaussian 09 program [6]. HOMO-LUMO analyses were performed. Fig. 1 shows the optimize geometry of ECBP molecule.
Figure 1. The optimize geometry of ECBP molecule.
References 1. Sun, Y. R.; Giebink, N. C.; Kanno, H.; Ma, B. W.; Thompson, M. E.; Forrest, S. R. Nature 2006, 440, 908. 2. Kamtekar, K. T.; Monkman, A. P.; Bryce, M. R. AdV. Mater. 2010,22, 572. 3. D’Andrade, B. W.; Brooks, J.; Adamovich, V.; Thompson, M. E.; Forrest, S. R. AdV. Mater. 2002, 14, 1032. 4. Su, S. J.; Sasabe, H.; Takeda, T.; Kido, J. Chem. Mater. 2008, 20,1691. 5. S.T. Hoffmann, P. Schrögel, M. Rothmann, R.Q. Albuquerque, P. Strohriegl and A. Köhler, J.Phys. Chem. B 2011, 115, 414-421. 6. M.J. Frisch et al., Gaussian, Inc., Wallingford, CT, 2009.
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number:TBY.A3.17.004).
WITAM – 2018 https://witam2018.ahievran.edu.tr O19
Effect of oxidizer concentration on combustion characteristics of a diffusion methane flame
Serhat Karyeyena, Mustafa Ilbasa, Murat Sahinb
aDepartment of Energy Systems Engineering, Faculty of Technology, Gazi University, TR-06500 Ankara, Turkey bDepartment of Mechanical Engineering, Faculty of Engineering and Architecture, Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: As it is well-known, combustion is a complex process in which a fuel and an oxidizer are reacted. In other words, the process requires an oxidizer to burn any fuel. So, it is very important to examine effect of oxidizer concentration on combustion characteristics of any fuel. For this purpose, the effect of oxygen concentration in oxidizer has been reviewed and evaluated on combustion characteristics of a diffusion methane flame within the present study. Air is a most- known type of oxidizer and it includes 21 % O2 – 79 % N2 volumetrically. However, there are a lot of studies in which different types of oxidizers have been used in the literature. In particular, oxidizer is diluted by different types of diluents such as CO2, N2, H2O to suppress some pollutant and to provide more uniform thermal field. The studies conducted by different scientists show that NOX and CO pollutants and thermal field are highly influenced when any diluent is used in the oxidizer. It is concluded that usage of oxidizer including some other diluents effects pollutant emissions and thermal field considerably.
References 1. S. Karyeyen, Combustion characteristics of a non-premixed methane flame in a generated burner under distributed combustion conditions: A numerical study, 2018, 230, 163-171. 2. A. Khalil and A. Gupta, Towards colorless distributed combustion regime, 2017, 195, 113-122. 3. A. Khalil and A. Gupta, Thermal field investigation under distributed combustion conditions, 2015, 160, 477-488.
WITAM – 2018 https://witam2018.ahievran.edu.tr O20
A review of numerical studies on energy storage in phase change materials(PCMs)
Mustafa İlbaşa, Büşra Özdemira and Murat Şahinb
a Gazi University, Department of Energy Systems Engineering, Faculty of Technology, Ankara, Turkey b Kırşehir Ahi Evran University, Department of Mechanical Engineering, Faculty of Engineering, Kırşehir, Turkey
Abstract In this work, recent numerical studies on energy storage in phase change materials(PCMs) have been reviewed. In recent years, thermal energy storage in phase change materials(PCMs) has been very popular in terms of storing energy and supplying when it is needed. High thermal capacity of PCMs, due to large enthalpy of phase change(latent heat), increase the potential of these materials for heat accumulation, but also modifies heat transfer in transient states what improves their insulating characteristics. Many simple models have been developed for numerical simulations of energy storage units. Computaional Fluids Dynamics (CFD) tools such as Ansys Fluent have been used for most of the numerical studies. Numerical studies have resulted improving the energy storage potential of PCMs.
WITAM – 2018 https://witam2018.ahievran.edu.tr O21
Determination of HMF and metal contents in Trademark and Kırşehir regional pekmez*
Murat ÇINARLIa and Gamze BAKIR GÜVENa
aCentral Research and Practice Laboratory (AHİLAB), Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: Pekmez, which is a good carbohydrate and energy source because of the high fruit sugar it contains, is one of the important traditional foods produced in our country [1]. Pekmez is divided into two types according to the amount of hydroxymethyl furfural (HMF) it contains, as 1st and 2nd class [2-3]. The amount of HMF was determined to be 75 mg / kg for liquid foods according to the Turkish Food Codex Regulation. Pekmezs are also important according to the minerals they contain. The values related to these minerals are also indicated in TGK. In this study HMF and mineral contents of 12 different pekmez samples were determined and their suitability for health was investigated.
HMF ? Fe ?
Ca ? Zn ? Mg ?
Figure 1. HMF and mineral contents of pekmez
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: AHİLAB.A4.17.001).
References 1. Vardin, H., Vardin, B.C., 2009. Kuru Üzümden Pekmez Eldesi, II. Geleneksel Gıdalar Sempozyumu, I. Sempozyum Sözlü Bildiri Metni, Van. 2. Kaya, C., M., Yıldız, İ., Hayoğlu, O., Kola, 2005. Pekmez Üretim Teknikleri. GAP IV. Tarım Kongresi 21-23 Eylül 2005, 2. Cilt 1482-1490, Şanlıurfa. 3. Nas, S., Nas, M., 1987. Pekmez ve Pestilin Yapılışı, Bileşimi ve Önemi, Gıda, 12(6), 347-352.
WITAM – 2018 https://witam2018.ahievran.edu.tr O22
Determination and consumption of HMF value in different brand honeys sold in the market and the Kırşehir regional honeys*
Murat ÇINARLIa and Gamze BAKIR GÜVENa
aCentral Research and Practice Laboratory (AHİLAB), Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: Honey production in Turkey is located in the top four in the world. In honeys packaged for consumption in Turkey is shown many criteria as quality indicators. HMF is one of the most important among these criteria. HMF is regarded as a quality parameter of honey for a long time [1-2]. The HMF values, which are low at the time of filling, can increase considerably on the shelves depending on storage conditions. In this study, HMF values of the processed packed honeys and the belonging to Kırşehir region traditional honeys were determined and compared. It has been determined that the HMF value is higher in the honey when the date of filling is older in the study.
Figure 1. The honey samples
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: AHİLAB.A4.17.001).
References 1. Anon, 2008 http://www.gidacilar.net 2. Anon, 2009 a. http://en.wikipedia.org
WITAM – 2018 https://witam2018.ahievran.edu.tr O23
Synthesising and Characterization of New o-vanillin Derivative Schiff Base*
Murat ÇINARLIa and Gamze BAKIR GÜVENa
aCentral Research and Practice Laboratory (AHİLAB), Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: o-Vanilin Schiff bases can exhibit ON-type ligand behavior by coordination with the metal via the hydroxyl group oxygen and imine group nitrogen because the oxygen atom of the hydroxyl group in the structure is suitable for complexing. In addition, such Schiff bases can exhibit ligand properties of the ONO, ONS, N2O2 type depending on the number and number of donor atoms attached to the amine group and can form stable complexes coordinated to the metal via different atoms. [1-2]. In this study, a new o-vanillin derivative Schiff Base was synthesized. The structure of the Schiff Base is determimed by IR, UV-Vis., Elemental Analysis and H- NMR techniques.
Figure 1. Structure of o-vanillin derivative Schiif Base
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: AHİLAB.A4.18.002).
References 1. Saxena, A., Tandon, J. P., Crowe, A. J., 1985. Synthesis and Spectroscopic Studies on Orgonotin Derivaties of Biologically Activite Schiff Base. Polyhedron, Vol. 4, No. 6, 1085–1089. 2. Clarke, B., Clarke, N., Cunnigham, D., Higgins, T., McArdle, P., Cholchuin, M. N., O’Gara, M., 1998. Transition-Metal Schiff Base Complexes as Ligands in tin Chemistry. Part 7. Journal of Organometallic Chemistry, 559, 55-64.
WITAM – 2018 https://witam2018.ahievran.edu.tr O24
Synthesis and Characterization of New A Hydrazoneoxime*
Murat ÇINARLIa and Gamze BAKIR GÜVENa
aCentral Research and Practice Laboratory (AHİLAB), Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: Oximes and hydrazones are the two important classes of compounds owing to their wide applications in industry, medicine, detection and determination of various metal ions. These compounds have a number of potential bonding sites such as carbonyl oxygen, azomethine and imine nitrogens [1]. In this work, we synthesized new hydrazoneoxime. Hydrazoneoxime was charecterized by IR, UV-Vis., elemental analysis and H-NMR methods.
LH
Figure 1. Molecular structure of hydrazoneoxime
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: AHİLAB.A3.17.001).
References 1. Al-Ne’aimi, M. M. and Al-Khuder, M. M., 2013. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 105 (2013) 365–373
WITAM – 2018 https://witam2018.ahievran.edu.tr O25
BUPRESTIDAE BIODIVERSITY OF THE MT. ZİYARET (HATAY)
Üzeyir ÇAĞLARa, Ersin DEMİRELb , Turgay ÜSTÜNERc
aGazi University, Health Services Vocational School, Ankara, Turkey bHatay Mustafa Kemal University, Faculty of Arts, Department of Biology, Hatay, Turkey cSelcuk University, Faculty of Science, Department of Biology, Selçuklu, Konya, Turkey
Abstract: The high adaptability of insects is an advantage over other living things. In this regard, they are the highest value of biological wealth and biomass all over the world. The family Buprestidae found in the Coleoptera team is quite rich in terms of species. Buprestidae species fed with plants have ecological and economical preserve. The Mt. Ziyaret is located in the south-east of the Amanos Mountains. The elevation in this region varies from sea level up to 1235 meters and represents three continents (Europe, Asia, Africa) in terms of biodiversity. Numerous field studies have been conducted during the April 2014 to August 2015 time period in the different habitats of Mt. Ziyaret about the Buprestidae Family that constituted the subject of the work. As a result of the field studies, 71 specimens belonging to the Family of Buprestidae were collected. These specimens have been made into standard museum material, diagnosed and photographed. Turkey distributions and locality informations of the identified species have been given. As a result of evaluation of these samples, 22 species (Acmaeodera distigma, Acmaeodera bipunctata, Acmaeodera brevipes, Acmaeoderella farinosa, Acmaeoderella villosula, Chalcophora detrita, Capnodis cariosa, Aurigena xerxes, Anthaxia cichorii, Anthaxia corinthia, Anthaxia diadema, Anthaxia hungarica, Anthaxia nigricollis, Anthaxia praeclara, Anthaxia sponsa, Buprestis dalmatina, Coraebus elatus, Coraebus florentinus, Coraebus rubi, Meliboeus aeratus, Meliboeus violaceus, Nalanda fulgidicollis) were identified. 20 of these species were recorded for the Mt. Ziyaret and 10 were recorded for the Hatay Province as new records. This study has contributed significantly to the insect biodiversity of the region. Nearly all of the species that have been identified are new records for the Mt. Ziyaret. In addition, the fact that 50% of all species are being new records for Hatay Province reveals the importance of such scientific studies.
References 1. Tozlu, G., Özbek, H., "Erzurum, Erzincan, Artvin, ve Kars İlleri Buprestidae (Coleoptera) familyası türleri üzerinde faunistik çalışmalar I. Acmaeoderinae, Polycestinae ve Buprestinae", Türkiye Zooloji Dergisi, 24 (özel sayı): 51-103 (2000) 2. Tezcan, S., Bily, S., "Contribution to the study of the genus Anthaxia Eschscholtz, 1829 (subgenus Cratomerus Solier, 1833 and Melanthaxia Richter, 1944) (Coleoptera, Buprestidae) of Turkey", Türkiye Entomoloji Dergisi, 22 (3):171-186 (1998). 3. Tezcan, S., “İzmir ilinde bulunan Buprestidae (Julodinae, Polycestinae, Acmaeoderinae, Chalcophorinae, Chrysobothrinae, Agrilinae, Trachyinae) türleri üzerine faunistik çalışmalar”, Türkiye II. Entomoloji Kongresi Bildirileri, 5: 737- 746 (1992). 4. Bily, S., "The Buprestidae (Coleoptera) of Fennoscandia and Denmark", Fauna Entomologica Scandinavica, 10: 1-109 (1982).
WITAM – 2018 https://witam2018.ahievran.edu.tr O26
Synthesis and Characterization of Novel Poly(ε-caprolactone) and Poly(L- Lactide) Macromonomers using m-xylylene-bis-(1-hydroxy-3-thia-propane) as the initiator
Murat MISIR1, Ahmet BİLGİN2
1Department of Chemical and Process Engineering,Faculty of Engineering and Architecture,Ahi Evran University, Kırşehir, TÜRKİYE 2Department of Mathematics and Science Education, Faculty of Education, Kocaeli University, Kocaeli, Turkey.
Abstract: Ring-opening polymerization (ROP) can be performed both in a controlled and livingmanner, depending on the monomer and initiator/catalyst system[1]. Aliphatic polyesters, synthesized via (ROP) of lactones and lactides, are of significant interest owing to good mechanical properties, hydrolyzability and biocompatibility [2,3]. In this work, poly(ε-caprolactone) (2) and poly(L-lactide) (3) macromonomers different arm length were synthesized through ring-opening polymerization of ε-caprolactone(ε-CL) and L- lactide(L-LA) with m-xylylene-bis-(1-hydroxy-3-thia-propane) (1) as novel initiator, Sn(Oct)2 as a catalyst under inert atmosphere,in bulk at 115 °C and in toluene at 120 °C, respectively. The route followed during synthesis of initiator and polymers is given in Scheme 1. The synthesized initiator and polymers were characterized by FT-IR and NMR spectral data and GPC technique.
Scheme1. Synthesis of novel initiator, PCL and PLLA macromonomers.
Acknowledgments This study was supported by Ahi Evran University Scientific Researchs Foundation under grant MMF.A4.18.015
References 1. T. Biela, A. Kowalski, J. Libiszowski, A. Duda, S. Penczek, Macromol. Symp., 2006,240, 47-55. 2. A. C. Albertsson, I. K.Varma, Biomacromolecules, 2003, 4, 1466-1486. 3. A. Bilgin, Ç. Yağcı, European Polymer Journal, 2014, 61, 240-252.
WITAM – 2018 https://witam2018.ahievran.edu.tr O27
Parameters to be Considered When Meteorological Station Location Selection is Determined: Mugla Example
Dilek Ferudun*
*Ahi Evran University, Faculty of Science and Letters, Department of Geography, 40100, Kırşehir, Turkey [email protected]
Abstract Meteorological stations are important measurement sites for not only weather forecasts, ie short-term weather events, but also long-term weather events, ie climate records. The location of the meteorological station is important for keeping accurate records and for measuring the climate of the area in which it is located, as well as the weather forecasts. Many meteorological stations located at different points in Turkey closed at times, re-opened after a certain time or never opened or a new station was rebuilt at a different point due to various reasons. For this reason, missing records can be found for a minimum of 30 years of data used for long-term climate studies. In addition, it is considered that the station's location selection may not be correct due to weather forecasts always not reflecting the actual situation (on rainfall or temperature forecasts). In this study, it was aimed to determine whether the meteorological stations in Muğla are homogeneously dispersed in terms of area size and the topographic features (such as : altitude, slope, aspect) and whether they are located accurately or not. The meteorological stations belonging the city are located in 3D maps created by Geographic Information Systems software according to their altitudes. Then the slope and aspect maps of the area were created. In addition, the provincial land use maps and 3D maps are overlap; the most suitable station locations have been determined taking into consideration industrial, agricultural and tourism areas, elevation, slope and view. As a result of the work, different station locations were obtained than the current station locations. Key words: Muğla, meteorological station, the most suitable position, Geographical Information Systems.
References: 1. A., Akçakaya, M., Demircan, M.U., Sümer, S., Şensoy, 2013, İklim Gözlemlerinin Doğruluğu ile Devamlılığını Etkileyen Faktörler ve Türdeşlik Testleri, Araştırma Dairesi Başkanlığı Klimatoloji Şube Müdürlüğü, Ankara.
2. T. Yomralıoğlu, 2009, Coğrafi Bilgi Sistemleri: Temel Kavramlar ve Uygulamalar, 5. Baskı, s.480, ISBN 975-97369-0-X, İstanbul.
WITAM – 2018 https://witam2018.ahievran.edu.tr O28
Synthesis and Characterization of Novel Poly(ε-caprolactone) and Poly(L- Lactide) Macromonomers using o-xylylene-bis-(1-hydroxy-3-thia-propane) as the initiator
Murat MISIR1, Ahmet BİLGİN2
1Department of Chemical and Process Engineering,Faculty of Engineering and Architecture,Ahi Evran University, Kırşehir, TÜRKİYE 2Department of Mathematics and Science Education, Faculty of Education, Kocaeli University, Kocaeli, Turkey.
Abstract: Ring Opening Polymerization (ROP) has proved to be a useful synthetic route to technologically interesting polymers with very specific and controllable properties for preparing synthetic variants to naturally occurring polymers or to optimize biodegradable polymers for agricultural, medicinal and pharmaceutical applications [1]. Aliphatic polyesters, synthesized via (ROP) of lactones and lactides, are of significant interest owing to good mechanical properties, hydrolyzability and biocompatibility [2]. In this work, poly(ε-caprolactone) (2) and poly(L-lactide) (3) macromonomers different arm length were synthesized through ring-opening polymerization of ε-caprolactone (ε-CL) and L- lactide (L-LA) with o-xylylene-bis-(1-hydroxy-3-thia-propane) (1) as novel initiator, Sn(Oct)2 as a catalyst under inert atmosphere,in bulk at 115 °C and in toluene at 120 °C, respectively. The route followed during synthesis of initiator and polymers is given in Scheme 1. The synthesized initiator and polymers were characterized by FT-IR and NMR spectral data and GPC technique.
Scheme1. Synthesis of novel initiator, PCL and PLLA macromonomers
References 1. O. Nuyken, S. D. Pask, Polymers, 2013, 5, 361-403. 2. A. Bilgin, Ç. Yağcı, European Polymer Journal, 2014, 61, 240-252.
WITAM – 2018 https://witam2018.ahievran.edu.tr O29
Spectroscopic determination of lead (Pb) amount in some plant species located around Kırşehir-Mucur highway
Murat Çanlıa, Hakan Sepetb
aChemistry and Chemical Processing Technologies Department, Mucur Vocational School, Kırşehir Ahi Evran University, TR-40100 Kırşehir, Turkey bDepartment of Environmental Engineering, Faculty of Engineering and Architecture, Kırşehir Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: This study investigated the amount of Pb in some plant species located around Kırşehir-Mucur highway. Three types of plants were collected before the rain season. Those plant samples were dried in oven and then left in acid solution to solve all metal ions. Diluted solutions of the samples were prepared for measurement of Pb ions. By spectroscopic analysis, the amounts of Pb ions were determined. The results were evaluated by statistical analysis.
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: MMY.A4.18.001).
References 1. J. Godt, F. Schedig, C.G. Siestrup, V. Esche, P. Brandenburg, A. Reich, and D.A. Groneberg, J of Occup Med and Toxicology, 2006, 1:22. 2. S.J. Ramalingam, T.H. Khan, M. Pugazhlenthi, and V. Thirumurugan, Int J of Eng Sci Inv, 2013, 2(4), 1-6. 3. M.Y.Shin, Y.E. Cho, C. Park, H.Y. Sohn, J.H. Lim, and I.S. Kwun, Prev Nutr Food Sci 2013,. 18(4),249-255
WITAM – 2018 https://witam2018.ahievran.edu.tr O30
Spectroscopic determination of cadmium (Cd) amount in some plant species located around Kırşehir-Mucur highway
Murat Çanlıa, Hakan Sepetb
aChemistry and Chemical Processing Technologies Department, Mucur Vocational School, Kırşehir Ahi Evran University, TR-40100 Kırşehir, Turkey bDepartment of Environmental Engineering, Faculty of Engineering and Architecture, Kırşehir Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: This study investigated the amount of Cd in some plant species located around Kırşehir-Mucur highway. Three types of plants were collected before the rain season. Those plant samples were dried in oven and then left in acid solution to solve all metal ions. Diluted solutions of the samples were prepared for measurement of Cd ions. By spectroscopic analysis, the amounts of Cd ions were determined. The results were evaluated by statistical analysis.
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: MMY.A4.18.001).
References 1. J. Godt, F. Schedig, C.G. Siestrup, V. Esche, P. Brandenburg, A. Reich, and D.A. Groneberg, J of Occup Med and Toxicology, 2006, 1:22. 2. S.J. Ramalingam, T.H. Khan, M. Pugazhlenthi, and V. Thirumurugan, Int J of Eng Sci Inv, 2013, 2(4), 1-6. 3. M.Y.Shin, Y.E. Cho, C. Park, H.Y. Sohn, J.H. Lim, and I.S. Kwun, Prev Nutr Food Sci 2013,. 18(4),249-255
WITAM – 2018 https://witam2018.ahievran.edu.tr O31
Modification of zeolite with bio-resin
Murat Çanlıa, Hakan Sepetb
aChemistry and Chemical Processing Technologies Department, Mucur Vocational School, Kırşehir Ahi Evran University, TR-40100 Kırşehir, Turkey bDepartment of Environmental Engineering, Faculty of Engineering and Architecture, Kırşehir Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: This study investigated chemical structure of modified zeolite with bio-resin. Three types of bio-resins were used for modification. The results were analysed by FT-IR and SEM images of samples.
References 1. Taffarel, S.R., Rubio, J., 2009. On The Removal Of Mn2+ Ions By Adsorption Onto Natural And Activated Chilean Zeolites. Minerals Engineering, 22, 336–343. 2. Takashi, M., 2008. Adsorption Of Trivalent Chromium In Aqueous Solution Using Natural Zeolite. Bachelor Thesis, Department of International Development Engineering, Tokyo Institute of Technology, Tokyo, Japan.
WITAM – 2018 https://witam2018.ahievran.edu.tr O32
A DECISION SUPPORT SYSTEM SUGGESTION IN ACADEMIC PERSONNEL PERFORMANCE EVALUATION
Emrah AYDEMİR
Ahi Evran Üniversitesi, Mühendislik-Mimarlık Fakültesi, Bilgisayar Mühendisliği, [email protected]
Abstract Universities, which constitute the last stages of education, aim to become a pioneer in science and technology and a unique leading university in education, as they set their mission as research, education, training, production, publication and consultancy in advanced science and technology fields. But in order to realize all these, it is inevitable to have an academic staff with scientific competence. Competence of an academic staff is evaluated by different criteria systems. These benchmarking systems look at the academic background of academic staff; publications, articles, notices, books and book chapters, lectures, bachelor and graduate thesis counseling, awards, memberships, administrative duties, projects, researches, references, exhibitions, It contains many works. However, the evaluation scores of both the criteria and the criteria there vary from universities to universities. Criteria generally consist of academic success and publication criteria, but do not take into account whether the staff has previously done post-doctoral studies or how many years of academic background they have in the past. In this study, the current assignment and promotion directives of the universities were examined and all the criteria were removed and the decision support system created for evaluating these criteria was presented. Through the decision support system, each university can enter the parameter values according to their criterion systems and see the scores and sort by university, faculty or department. At the same time, each teaching staff will be able to analyze the score in each area with the other department or persons. All this as well as all higher education institutions in Turkey will assess the possibility of their positions within other institutions. It will also be possible to publish the curriculum vitae of all academic staff who have completed the entry of all the data in one place.
Key words: Academic Personnel Assignment Upgrade, Decision Support System, University
WITAM – 2018 https://witam2018.ahievran.edu.tr O33
Structural, thermal and vibrational properties of poly-hexamethylene biguanide hydrochloride (PHMB)
Sibel Çelika, Mustafa Kurbanb, Selin Özkan-Kotiloğluc, , Emine Tanışd aVocational School of Health Services, Ahi Evran University, TR-40100 Kırşehir, Turkey bDepartment of Electronics and Automation, Ahi Evran University, TR-40100 Kırşehir, Turkey cDepartment of Molecular Biology and Genetics, Ahi Evran University, TR-40100 Kırşehir, Turkey dKaman Vocational School, Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: Poly-hexamethylene biguanide hydrochloride (PHMB; polyhexanide; polyaminopropyl biguanide), a member of antiseptic bioguanides, is a polymer possessing biocidal effects including antimicrobial activity (1). It has been used as preservative for several products and as antiseptic at hospitals and for burns and chronic wounds (Kaehn, 2010). To our knowledge, the structural, thermal and vibrational properties of PHMB in gas phase and in the reaction field has not yet been studied. In the current study, we investigated geometrical parameters, vibrational frequencies, IR intensities, energies, dipole moments, atomic charges, heat capacity, entropy and enthalpy properties of PHMB molecule by using the polarizable continuum model (PCM). The optimized geometry of the PHMB molecule is shown Fig. 1.
Figure 1. The optimized geometry of PHMB molecule.
References 1. G.F. De Paula, G.I. Netto and L.H.C. Mattoso, Polymers, 2011, 3(2), 928-941. 2. K. Kaehn, Skin Pharmacology and Physiology, 2010, 23(1), 7-16.
*This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: SAG.A4.18.001).
WITAM – 2018 https://witam2018.ahievran.edu.tr O34
Investigation of photophysical and toxicity properties of Pyraclostrobin
Sibel Çelika, Emine Tanışb, Selin Özkan-Kotiloğluc, Mustafa Kurband
aVocational School of Health Services, Ahi Evran University, TR-40100 Kırşehir, Turkey bKaman Vocational School, Ahi Evran University, TR-40100 Kırşehir, Turkey cDepartment of Molecular Biology and Genetics, Ahi Evran University, TR-40100 Kırşehir, Turkey dDepartment of Electronics and Automation, Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: Pyraclostrobin, or methyl N-[2-[[1-(4-chlorophenyl)-1Hpyrazol-3-yl]oxymethyl]phenyl]eN- methoxycarbamate is a member of strobilurin class of fungicides and it has been widely applied to peanuts, banana, cucumber, soybean and cereal. The mode of action is to inhibit mitochondrial respiration of the target fungus (1,2). Recently it has been reported that it is highly toxic and can cause DNA damage in zebrafish (2,3). In this regard, we performed density functional theory (DFT) studies to predict toxicity of Pyraclostrobin molecule from its electron transport property because a larger energy gap means a more stable molecule with respect to reactions with biomolecules (4). In addition, photophysical, thermal and structural properties in gas environment were searched based on DFT method. Fig. 1 shows the optimize geometry and energy gap diagram of Pyraclostrobin molecule.
4.89 eV eV
Figure 1. The optimize geometry and energy gap diagram of Pyraclostrobin molecule.
References 1. J. Joshi, S. Sharma and K.N. Guruprasad, Pesticide Biochemistry and Physiology, 2014, 114, 61-66. 2. C. Zhang, J. Wang, S. Zhang, L. Zhu, Z. Du and J. Wang, Chemosphere, 2017, 188, 510-516. 3. Y. Wang, S. Wu, J. Chen, C. Zhang, Z. Xu, G. Li, L. Cai, W. Shen and Q. Wang, Chemosphere, 2018, 192, 14-23. 4. Y. Liu, K. Lv, Y. Li, Q. Nan and J. Xu, Scientific Reports, 2018, 18(1), 7822.
*This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: SAG.A4.18.001).
WITAM – 2018 https://witam2018.ahievran.edu.tr O35
Determination of Some Indazoles as Aldose Reductase Inhibitors
Zuhal ALIM*
*Kırşehir Ahi Evran University, Faculty of Science and Arts, Department of Chemistry, 40000, Kırşehir, Turkey [email protected]
Abstract: Diabetes Mellitus (DM) is a complex metabolic disorder characterized by an elevated level of blood glucose called hyperglycemia. The polyol pathway is activated in the hyperglycemia. Aldose reductase (AR, E.C. 1.1.1.21) is the first and key enzyme of the polyol pathway. The activity of aldose reductase enzyme increases in diabetes mellitus. This increase leads to the accumulation of metabolites such as sorbitol and fructose in the cells, as well as the activation of pathways such as protein kinase C, the pathway of advanced glycation, and the pathway of hexose amine. These changes in the cells cause microvascular (cataract, diabetic retinopathy, neuropathy, and nephropathy) and macrovascular complications (cardiovascular, peripheral arterial and cerebrovascular diseases) due to diabetes mellitus. So aldose reductase inhibitors provide an important therapeutic candidates in the treatment and prevention of diabetic complications [1,2]. In keeping with these informations, our aim in this study was to evaluate the in vitro effects of the some indazoles on cow kidney aldose reductase enzyme. For this reason, aldose reductase was purified from cow kidney using simple chromatographic methods. Additionaly, in vitro inhibition effects determined of 1H-indazole, 4-bromo-1H-indazole, 6- bromo-1H-indazole, 7-bromo-1H-indazole, 4-chloro-1H-indazole, 6-chloro-1H-indazole, 7- chloro-1H-indazole, 4-fluoro-1H-indazole, 6-fluoro-1H-indazole, 7-fluoro-1H-indazole cow kidney aldose reductase. These indazole compounds showed remarkably potent inhibitory effects on aldose reductase. The indazoles showed IC50 values and Ki constants in a range of 0.154 mM to 1.04 mM, 0.110±0.01 mM to 1.120±0.069 mM, respectively. The aldose reductase inhibitory activity of indazoles was in the following decreasing order: 6-bromo-1H-indazole > 6-chloro-1H-indazole >7-bromo-1H-indazole > 4-bromo-1H-indazole > 7-chloro-1H-indazole > 6-fluoro-1H-indazole> 7-fluoro-1H-indazole > 7-chloro-1H-indazole >4-fluoro-1H-indazole > 1H-indazole. 1H-indazole showed noncompetitive inhibition while the halogenated indazoles showed competitive inhibition. In conclusion, we conclude that these results may be useful in the synthesis of new aldose reductase inhibitors.
References 1. Alim Z., Kilinc Z., Sengul B., Beydemir S. (2017). Inhibition behaviours of some phenolic acids on rat kidney aldose reductase enzyme: an in vitro study. Journal of Enzyme Inhibition and Medicinal Chemistry. 32; 277-284. 2. Alim Z., Kilinc Z., Sengul B., Beydemir S. (2017). Mechanism of capsaicin inhibition of aldose reductase activity. Journal of Biochemical and Molecular Toxicology. 31 (7), DOI: 10. 1002/jbt.21898.
WITAM – 2018 https://witam2018.ahievran.edu.tr O36
Scattering mechanisms of GaAsN/GaAs
Abdullah Yildiz
Department of Energy Systems Engineering, Faculty of Engineering and Natural Sciences, Ankara Yıldırım Beyazıt University, Ankara, Turkey Corresponding author e-mail: [email protected]
Abstract: GaAsN was grown by MOVPE technique on n-type GaAs substrate. The Hall effect measurements were made in a temperature range of 20-305K. The temperature dependence of the electron mobility was elucidated and the scattering mechanisms that limit electron mobility were investigated. Scatterings by optical phonons, dislocations, ionized impurities, and alloy were found to significantly influence the mobility in the investigated temperature region. The drift mobility in the conduction band was calculated using Matthiessen’s rule.
WITAM – 2018 https://witam2018.ahievran.edu.tr O37
Transparent Luminescent Solar Converters for Novel Solar Cells Applications
Abdullah Yildiz
Department of Energy Systems Engineering, Faculty of Engineering and Natural Sciences, Ankara Yıldırım Beyazıt University, Ankara, Turkey Corresponding author e-mail: [email protected]
Abstract: The application of solar panels to transparent windows and window glass has become popular in the literature in recent years. In this case, the coating on the glass surface requires the application of various chemicals as a liquid and drying at low temperatures. This coating, which can be applied to any kind of glass or plastic surface, is built inside the glasses and is guaranteed a 25 year guarantee period like a normal solar panel, in order to be protected especially from the deterioration caused by natural conditions. Using LIT structure with solar cells instead of solar cells alone significantly reduces the cost of the product. When c-Si alone is used, the cost is $4 /Wp, whereas with LIT with c-Si at the edges this cost drops to $1/Wp. On the other hand, the cost of DSSCs is $0.75/Wp. Therefore, the cost of LIT with the DSSCs on the edges will be much lowered. This is the most important advantage of the product we offer here against competitors in the market.
WITAM – 2018 https://witam2018.ahievran.edu.tr O38
A Theoretical Investigations of Electronic and Structural Properties of Full Heusler PtRuSc2
Nihat ARIKAN1, Selgin AL2, Ahmet İYİGÖR3
1 Department of Mathematics and Science Education, Education Faculty, Ahi Evran University, 40100 Kırşehir, Turkey 2 Department of Physics, Faculty of Art and Science, Ahi Evran University, Bağbaşı-TR- 40200 Kırşehir, Turkey 3 Central Researches and Practice Laboratory (AHİLAB), Ahi Evran University, 40200 Bağbaşı-Kırşehir, Turkey
Abstract: The structural and electronic properties of Full Heusler PtRuSc2 compound in the cubic phase were systematically investigated by means of the density functional theory. The computed lattice constants and bulk modulus are well in accordance with the literature. The electronic structure is also computed and compared in detail with available data. The electronic band structure of the compound suggest that the material is metallic in nature; the largest contribution to the conductivity are due to electrons of Sc-3d and Pt-5p orbitals. Based on the calculations, Full Heusler PtRuSc2 exhibits non-magnetic property.
WITAM – 2018 https://witam2018.ahievran.edu.tr O39
Computational Investigations of Lattice Dynamic Properties of HfIr
Nihat ARIKAN1, Selgin AL2, Ahmet İYİGÖR3
1Department of Mathematicsand Science Education, EducationFaculty, Ahi Evran University, 40100 Kırşehir, Turkey 2Department of Physics,Faculty of Art andScience, Ahi Evran University, Bağbaşı-TR-40200 Kırşehir, Turkey 3 Central ResearchesandPracticeLaboratory (AHİLAB), Ahi Evran University, 40200 Bağbaşı-Kırşehir, Turkey
Abstract: The electronic band structure, elastic and phonon properties of HfIr in B2 structure were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional theory (DFT) scheme within a generalized gradient approximation (GGA). The lattice constants, bulk modulus and elastic constants were obtained and compared with the available data in literature. The calculated total densities of states of HfIr suggest that the material is metallic in nature. The electronic band structure of the material indicates that the largest contributions to the conductivity are due to Hf-d and Ir-d bands. Full phonon spectra of HfIr in B2 structure were collected using the ab-initio linear response method.
WITAM – 2018 https://witam2018.ahievran.edu.tr O40
Ab‐initio investigation of structural, electronic and elastic properties for L12 phase of ZrHg3 compound
Ahmet İyigöra and Abdullah Candanb
a Central Research Lab, Ahi Evran University, 40100, Kırşehir, Turkey bDepartment of Machinery and Metal Technology, Ahi Evran University, 40100, Kırşehir, Turkey
Abstract: We investigate the structural, elastic, electronic and magnetic properties of the ZrHg3 compound, using the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA- PBE) in the framework of the density functional theory (DFT). The optimized lattice constant of ZrHg3 is 4.452 Å. The ground-state properties, including, lattice constant, bulk modulus and its pressure derivative are in good agreement with the available theoretical data. Besides, band structure and density of states calculations are carried out for this compound. The obtained elastic constants for ZrHg3 compound satisfy mechanical stability criterions, indicating that ZrHg3 is mechanically stable in the studied phase.
WITAM – 2018 https://witam2018.ahievran.edu.tr O41
Physical Properties and Electronic Structure of B2 Type OsTc
Ahmet İYİGÖR1, Selgin AL2, Nihat ARIKAN3
1 Central ResearchesandPracticeLaboratory (AHİLAB), Ahi Evran University, 40200 Bağbaşı-Kırşehir, Turkey 2Department of Physics,Faculty of Art andScience, Ahi Evran University, Bağbaşı-TR-40200 Kırşehir, Turkey 3Department of Mathematicsand Science Education, EducationFaculty, Ahi Evran University, 40100 Kırşehir, Turkey
Abstract: The structural and electronic properties of B2 type OsTc in the cubic form have been investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized lattice constant (a0), bulk modulus (B) and the elastic constants (Cij) are evaluated. The electronic structure is also computed and compared in detail with available data. The electronic structure of OsTc shows no band gap at the Fermi level. The electronic band structure of the compound suggests that the material is metallic; the largest contributions to the conductivity are due to electrons of Os-5d and Tc-4d orbitals.
WITAM – 2018 https://witam2018.ahievran.edu.tr O42
The mechanical and anisotropy properties of α-RuCl3 compound
Engin Deligöz, Havva Boğaz Özışık, Hacı Özışık
Department of Physics, Arts and Science Faculty, Aksaray University, TR-68100 Aksaray, Turkey
Abstract: The recent study showed that the low-temperature crystal structure is described by space group C2/m with C2/m with lattice parameters a=5.981 Å, b=10.354 Å, c=6.014 Å, and β=108.800 [1]. Also, the recent theoretical paper described spin ordered states where FM is ground [2]. In this study, we have studied the structural, mechanical, and directional dependency of mechanical properties of the α-RuCl3 in monoclinic C2/m structure. The elastic constants of these compounds are calculated, then bulk modulus, shear modulus, Young’s modulus, Possion’s ratio, Debye temperature, and anisotropy value of polycrystalline aggregates have been derived and relevant mechanical properties are discussed. Furthermore, the directional dependence of the polycrystalline elastic modulus and Poisson's ratio are analysed from calculated single-crystal elastic constants.
References 1. H. B. Cao, A. Banerjee, J.-Q. Yan, C. A. Bridges, M. D. Lumsden, D. G. Mandrus, D. A. Tennant, B. C. Chakoumakos, and S. E. Nagler, Low-temperature crystal and magnetic structure of α-RuCl3, Physical Review B 93 (2016) 134423. 2. S. Sarikurt, Y. Kadioglu, F. Ersan, E. Vatansever, O.U. Akturk, Y. Yuksel, U. Akıncı and E. Akturk, Electronic and magnetic properties of monolayer α-RuCl3: a first- principles and Monte Carlo study, Phys. Chem. Chem. Phys. 20 (2018) 997.
WITAM – 2018 https://witam2018.ahievran.edu.tr O43
Structural determination and physical properties of CuB2: a first principles study
Engin Deligöz, Havva Boğaz Özışık, Hacı Özışık
Aksaray University, Arts and Science Faculty, Physics Department, TR-68100, Aksaray, Turkey,
Abstract: The structural determination, thermodynamic and mechanical properties of CuB2 compound are systematically investigated by first-principles within the density functional theory (DFT). The titled compound is considered in AlB2, ReB2, and OsB2-type structures. The two different flavor PAW potentials (LDA-CA and GGA-PBE) are used to determine the properties. The mechanical stability is confirmed via the calculated elastic constants for in the ReB2 phases. In order to gain some further information, we have predicted the bulk modulus, shear modulus, Young’s modulus, Poison ratio (ν), Anisotropy factor (A), sound velocities, and Debye temperature for the titled compound in the stable structure and the reasonable values are found. The obtained results are compared with the available data.
WITAM – 2018 https://witam2018.ahievran.edu.tr O44
Mechanical and vibrational properties of α- and β-MgAl2Ge2 compound: Ab-initio study
Hacı Özışık, Havva Boğaz Özışık, Engin Deligöz
Department of Physics, Arts and Science Faculty, Aksaray University, Aksaray, Turkey
Abstract: MgAl2Ge2 compound is in the hexagonal P63/mmc (α) and trigonal P-3m1 (β) structures [1]. We have been used strass-strain method to predict the second order elastic constants (Cij) and perturbation theory for the vibrational properties of the titled compound within the density functional theory [2-5]. Our results showed that the compound is satisfy mechanical stability for β-structure confirmed by vibrational calculations. The polycrystalline aggregate behavior estimated using the Cij for mechanically stable β-phase. They are all good agreement with available experimental theoretical data. The calculated phonon dispersion and phonon density of states are also given and discussed.
Figure 1. The calculated phonon dispersion and phonon density of states of MgAl2Ge2 in the β-phase and first brillion zone presentasion.
References 1. A.M.M.T. Karim, M.A. Hadi, M.A. Alam, F. Parvin, S.H. Naqib, A.K.M.A. Islam, Journal of Physics and Chemistry of Solids 117 (2018) 139–147. 2. G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1994). 3. G. Kresse, J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996). 4. Y. L. Page and P. Saxe, Phys. Rev. B 65 104104 (2002). 5. M. Born, Proc. Cambridge Philos. Soc. 36, 160 (1940).
WITAM – 2018 https://witam2018.ahievran.edu.tr O45
The first principles structural study on the Barium Oxonitrido silicate (BaSi4O6N2) compound
Hacı Özışık, Engin Deligöz, Havva Boğaz Özışık
Department of Physics, Arts and Science Faulcty, Aksaray University, TR-68100 Aksaray, Turkey
Abstract: By means of first principles calculations, we have studied the structural, electronic, elastic and anisotropy properties of the Barium Oxonitrido silicate (BaSi4O6N2) compounds. The recent study showed that it’s crystal structure is in the hexagonal (P6/mmm, SPG No: 191) where 1a and 1b sites partially occupied by Ba atom with 0.871 and 0.129 ratio, respectively [1]. The elastic constants of these compounds are calculated, then bulk modulus, shear modulus, Young’s modulus, Possion’s ratio, Debye temperature, and anisotropy value of polycrystalline aggregates have been derived and relevant mechanical properties are discussed.
References 1. Braun, C., Ehrenberg, H. and Schnick, W. (2012), BaSi4O6N2 – A Hexacelsian‐Type Layered Oxonitridosilicate. Eur. J. Inorg. Chem., 2012: 3923-3928
WITAM – 2018 https://witam2018.ahievran.edu.tr O46
First-principles structural, electronic and elastic properties of Ru2CuGa alloy
Abdullah Candana
aDepartment of Machinery and Metal Technology, Ahi Evran University, 40100, Kırşehir, Turkey
Abstract: The structural, electronic and elastic properties of the Ru2CuGa Heusler alloy in L21 type cubic structure have been analyzed systematically using first principles density functional theory (DFT) together with the Generalized Gradient Approximation (GGA). The electronic band structures, corresponding total and partial density of states have been obtained. Moreover, the elastic constants for this compound are calculated using the energy-strain method. The obtained elastic constants for Ru2CuGa satisfy mechanical stability criterions, indicating that the Ru2CuGa is mechanically stable in this phase.
References 1. Heusler, F., Verhandlugen der Deutschen Physikalischen Gesellschaft 1903, 5:219. 2. Fuji, S.; Sugimurat, S.; Ishida S.; Asano, S., J. Phys.: Condens. Matter 1990, 2:8583- 8589. 3. Galanakis, I.; Dederichs, P.H.; Papanikolaou, N., Phys. Rev. B 2002, 66.
WITAM – 2018 https://witam2018.ahievran.edu.tr O47
Quantum chemical simulations of solvent influence on Absorption and Emission spectra of 9-Bromoanthracene and 9-Bromophenanthrene
1Ahmet Atac, Caglar KARACA*2, Fehmi Bardak1, Etem Kose3,
1 Department of Physics, Arts and Sciences Faculty, Manisa Celal Bayar University, 45140, Manisa, Turkey 2 Experimental Science Applications and Research Center, Manisa Celal Bayar University, 45140, Manisa, Turkey 3 Manisa Celal Bayar University, Manisa Technical Sciences Vocational School, Department of Electronics and Automation, 45140, Manisa, Turkey e-posta: [email protected]
Abstract Polarizable Continuum Model was used to simulate solvatochromic effects. Solvents of different polarities were used to collect experimental spectra, and the same solvents were chosen for the PCM calculations. The optimized geometrical structure and electronic transitions (vertical absorption and emission) 9-Bromoanthracene and 9-Bromophenanthrene was investigated on the basis of spectroscopic data and theoretical calculations. The DFT/TDDFT methods show good quantitative agreement regarding the spectral position of the first absorption band in Figure 1. Solvent effects were calculated using time-dependent density functional theory using B3LYP method with 6-31G* basis set. Two formalism are available to compute transition energies within the PCM framework: State-Specific (SS) and Linear- Response (LR). These approaches have advantages especially for polar solvents and/or weak transitions. The computed emission energies for regarding compounds are very close to their experimental UV and Florescence data. It is shows that SS and LR treatment of non-equilibrium solvent effects on both the excited and the ground state energies.
Figure 1. Spectral positions of the first absorption bands determined from the measured spectra and calculated within several approaches. Keywords: emission, linear response, state specific, TD-DFT Acknowlegment: This work are founded numbered as MCBU/BAP 2017-148. Refrences 1. R. Improta, V. Barone, G. Scalmani, M.J. Frisch, A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution., J. Chem. Phys. 125 (2006) 54103. doi:10.1063/1.2222364. 2. M.C. and V. Barone, No Title, J. Phys. Chem. A. 104 (2000) 10614. 3. *,Jacopo Tomasi, and Benedetta Mennucci, R. Cammi‡, Quantum Mechanical Continuum Solvation Models, (2005). 4. J. Tomasi, M. Persico, Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent, (2002).
WITAM – 2018 https://witam2018.ahievran.edu.tr O48
First Principle Study of Structural, Electronic and Mechanical Properties of Full Heusler Ir2VAl
Ahmet İYİGÖR1, Selgin AL2, Nihat ARIKAN3
1 Central Researches and Practice Laboratory (AHİLAB), Ahi Evran University, 40200 Kırşehir, Turkey 2 Department of Physics, Faculty of Art and Science, Ahi Evran University, 40200 Kırşehir, Turkey 3 Department of Mathematics and Science Education, Education Faculty, Ahi Evran University, 40200 Kırşehir, Turkey
Abstract: The structural and electronic properties of Full Heusler Ir2VAl in the cubic form with the space group of Fm-3m (#225) have been investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized lattice constant (a0), bulk modulus (B) and the elastic constants (Cij) are evaluated. The electronic structure is also computed and compared in detail with available data. The electronic structure of Ir2VAl shows no band gap at the Fermi level. The calculated total density of states suggest that Ir2VAl is metallic in nature where Fermi level is dominated by V and Ir elements d electrons. The results also indicated that Full Heusler Ir2VAl is non-magnetic.
WITAM – 2018 https://witam2018.ahievran.edu.tr O49
DFT understandings of structural, mechanical stability and magnetic properties of L12 type FeNb3 compound
Mustafa Özdurana and Abdullah Candanb
a Faculty of Science and Arts, Physics,, Ahi Evran University, 40100, Kırşehir, Turkey bDepartment of Machinery and Metal Technology, Ahi Evran University, 40100, Kırşehir, Turkey
Abstract: The ab initio calculations have been performed with the plane wave pseudopotential method, density-functional theory (DFT) within the generalized gradient approximation (GGA) using the scheme of Perdew-Burke-Enzerhof (PBE) parameterization for the exchange-correlation potential, and the Quantum-Espresso package. Optimized lattice parameter, bulk modulus and its pressure derivative are determined from suitable fit of the total energy versus volume with Murnaghan equation of state (EOS) for considered compound. The electronic band structure exhibit metallic nature for this compound. The total spin magnetic moment of FeNb3 compound is 2.57 µB at an equilibrium lattice parameter of 4.08 Å. On the other hand, the obtained elastic constants (Cij) indicate that this compound is mechanically unstable.
References 1. Sa, I. and Lee, B. J., Scripta Materialia, 2008, 59(6), 595-598. 2. Schön, C. G., Rebaza, A. V. G., Fernández, V. I., Eleno, L. T., Gonzales-Ormeño, P. G., Errico, L. A., & Petrilli, H. M., Journal of Alloys and Compounds, 2016, 688, 337- 341.
WITAM – 2018 https://witam2018.ahievran.edu.tr O50
Optimizing of cleaning procedure of Si wafers for photovoltaic applications
Nur Efşan Köksala*, Mohamed Sbetaa, Abdullah Yildizb
*aAnkara Yıldırım Beyazıt University, Faculty of Engineering and Natural Sciences, Department of Electrical and Electronics Engineering, Ankara, Turkey. bAnkara Yıldırım Beyazıt University, Faculty of Engineering and Natural Sciences, Department of Energy Systems Engineering, Ankara, Turkey. Corresponding author email: [email protected]
Abstract: Three different of n-GZO/p-Si heterostructure devices were fabricated by spin coating technique. Different cleaning procedures were applied for Si wafers. Piranha cleaning procedure was applied for the device 1 and then it was dipped into HF solution. RCA-1 and RCA-2 standards were examined for the device 2. After Piranha cleaning procedure, RCA-1 and RCA-2 standards were used for the device 3. Photoresponse behavior was analyzed under 100mW/cm2 illumination for the devices from current-voltage (I-V) characteristics. Rectification ratio (RR) was calculated from dark current-voltage (I-V) characteristics. RR (at -/6V) were 592.76, 376.17 and 565.54 for device 1, device 2 and device 3, respectively. Photosensitivity, a remarkable high value of PS (at -2V) was found as 123 for device 1, while it was equal to 1.3 for others.
Keywords: Zinc oxide; Piranha, RCA-1, RCA-2 *Presenter
WITAM – 2018 https://witam2018.ahievran.edu.tr O51
n-ZnO/p-Si heterostructure as a photodiode
Nur Efşan Köksala*, Mohamed Sbetaa, Abdullah Yildizb
*aAnkara Yıldırım Beyazıt University, Faculty of Engineering and Natural Sciences, Department of Electrical and Electronics Engineering, Ankara, Turkey. bAnkara Yıldırım Beyazıt University, Faculty of Engineering and Natural Sciences, Department of Energy Systems Engineering, Ankara, Turkey. Corresponding author email: [email protected]
Abstract: ZnO thin films were deposited onto Si wafers using sol-gel spin coating technique with varying thickness of ZnO under different annealing temperatures (500oC, 600oC and 700oC). Structural and morphological properties of the films were investigated by employing XRD and AFM measurements. Electrical properties of the devices were investigated by using semilog I-V curve under light (AM1.5) and dark conditions. Among others, the device consisting of the thickest ZnO layer under 500 oC reveals a promising photodiode.
Keywords: ZnO; n-ZnO/p-Si heterostructure; Photodiode *Presenter
WITAM – 2018 https://witam2018.ahievran.edu.tr O52
EFFECT OF CO-DOPED ZnO BLOCKING LAYER ON DYE- SENSITIZED SOLAR CELL PHOTOELECTRICAL CHARACTERISTICS
Kenan ÖZELa,c, İlhan KOŞALAYb, Abdullah YILDIZc
aDepartment of GAMA Vocational School, Ankara University, Ankara, Turkey bDepartment of Electrical and Electronics Engineering, Faculty of Engineering, Ankara University, Ankara, Turkey cDepartment of Energy Systems Engineering, Faculty of Engineering and Natural Sciences, Ankara Yıldırım Beyazıt University, Ankara, Turkey [email protected]
Abstract: In this work, undoped and co-doped ZnO were used as blocking layer for dye sensitized solar cells. Blocking layer was deposited by spin coating at the interface of FTO and mesoporous TiO2 to examine the its effect on J-V characteristics of dye sensitized solar cells. Mesoporous TiO2 paste was applied on the blocking layer with screen printing method. Here, the function of blocking layer is to prevent back electron transfer and to obstruct electron transition. Obtained films were characterized by X-ray diffraction (XRD), Atomic Force Microscope (AFM) and UV-Vis spectrophotometer. Natural dyes were used as sensitizer for the films. After I-V characterization, when compared undoped ZnO blocking layer, it was observed that the co- doped ZnO blocking layer improves photoelectrical characteristics of solar cells Key words: co-doped ZnO, blocking layer, J-V characteristics
WITAM – 2018 https://witam2018.ahievran.edu.tr O53
IMPROVEMENT OF PERFORMANCE OF DYE-SENSITIZED SOLAR CELLS BY APPLYING BLOCKING LAYER
Kenan ÖZELa,c, İlhan KOŞALAYb, Abdullah YILDIZc
aDepartment of GAMA Vocational School, Ankara University, Ankara, Turkey bDepartment of Electrical and Electronics Engineering, Faculty of Engineering, Ankara University, Ankara, Turkey cDepartment of Energy Systems Engineering, Faculty of Engineering and Natural Sciences, Ankara Yıldırım Beyazıt University, Ankara, Turkey [email protected]
Abstract: Undoped and doped ZnO solutions were successfully deposited on FTO coated glass via spin coating technique. Two different paste of TiO2 (Anatase and P25) were applied on ZnO/FTO structure using doctor blade method. The optical absorbance and surface morphology of the structures were determined by means of UV-vis spectroscopy and AFM, respectively. For dye- loading, natural dyes were employed. The effect of the dopants on the performance of the device was examined in terms of I-V measurements. The solar cell with undoped ZnO blocking layer shows ohmic behavior while the others exhibit Schottky behavior. All external solar cell parameters were significantly improved with entering dopants into ZnO lattice.
Keywords: ZnO, blocking layers, dye-sensitized solar cells
WITAM – 2018 https://witam2018.ahievran.edu.tr O54
The effect of Cu and Co-doped ZnO blocking layers on the performance of DSSCs
Abdullah Atilgana, Aycan Atlia, Abdullah Yildiza
a Department of Energy Systems Engineering, Faculty of Engineering and Natural Sciences, Ankara Yıldırım Beyazıt University
Abstract: Recombination of carriers in dye-sensitized solar cells (DSSCs) causes a significant degradation in their performance. In spite of that it is well-known that blocking layers prevent this kind of recombination from happening, Cu and Co-doped ZnO blocking layers are rarely considered due to some challenges. The structural and optical properties of TiO2/ZnO:X/FTO (X: Cu, Co) devices are determined by means of XRD and UV-vis spectroscopy, respectively. Herein, the effects of blocking layers on the photovoltaic performance of DSSCs are investigated by taking I-V measurements. By insulting Co-doped ZnO blocking layer into DSSCs, it is found that short circuit current is significantly improved.
Keyword: Blocking layer, ZnO:Cu, ZnO:Co, DSSCs
WITAM – 2018 https://witam2018.ahievran.edu.tr O55
Improvement of the performance of DSSCs by tuning ZnO:Al compact layer
Aycan Atlia, Abdullah Atilgana, Abdullah Yildiza
a Department of Energy Systems Engineering, Faculty of Engineering and Natural Sciences, Ankara Yıldırım Beyazıt University
Abstract: Dye-sensitized solar cells (DSSCs) having compact layer of ZnO:Al (AZO) layers with varying thicknesses and taking places in different locations are designed. Their conversion performance is investigated. The photoanodes are coated by spin coating technique and black mulberry extract are used for sensitization. Structural, morphological, optical and electrical properties are investigated by XRD, AFM, UV-vis spectrometer and I-V measurement system, respectively. By adding of the thinnest AZO layer between TiO2 photoanode and FTO layer, the assembled device exhibits better performance, while further increase in the thickness of AZO layer leads to a degradation in the performance.
Keywords: ZnO:Al, compact layer, DSSC.
WITAM – 2018 https://witam2018.ahievran.edu.tr O56
Ionization energy of two-electron quantum dot with parabolic potential*
Yusuf Yakara , Ayhan Özmenb , Bekir Çakırb
aPhysics Department, Faculty of Arts and Sciences, Aksaray University, TR- 68100 Aksaray,Turkey bPhysics Department, Faculty of Sciences, Selcuk University, TR- 42031 Konya, Turkey
Abstract: In this study, the calculation of ionization energy of quantum dot with parabolic potential is calculated. Besides, the effect of parabolic potential is investigated on the ionization energy. The energy states and the wavefunctions are calculated by using a new variational approximation which is a combination of quantum genetic algorithm and Hartree-Fock Roothaan method. The results show that the parabolic potential, impurity charge and dot dot size have a strong effect on the ionization energy. It is observed that the ionization dot radius decreases as the impurity charge increases.
*This work has been supported by Research Fund of the Aksaray University. Project Number: 2018-006
WITAM – 2018 https://witam2018.ahievran.edu.tr O57
Various excited energy states of two-electron quantum dot *
Yusuf Yakara , Ayhan Özmenb , Bekir Çakırb
aPhysics Department, Faculty of Arts and Sciences, Aksaray University, TR- 68100 Aksaray,Turkey bPhysics Department, Faculty of Sciences, Selcuk University, TR- 42031 Konya, Turkey
Abstract: We have investigated the electronic structure of two-electron quantum dot with parabolic potential and calculated the effect of parabolic potential on energy states. In addition, the kinetic energy, impurity attraction energy, Coulomb and Exchange energies are carried out as a function of dot size. The results show that the energies increase as the dot radius decreases. Besides, as the dot radius increases, in the medium and weak confinement regions, the parabolic potential has a strong effect on the energy states.
*This work has been supported by Research Fund of the Aksaray University. Project Number: 2018-006
WITAM – 2018 https://witam2018.ahievran.edu.tr O58
Molecular structural analysis and spectral investigation of 2-chloroethyl benzene*
Etem Kose a,b
aDepartment of Electronic and Automation, Manisa Technical Sciences Vocational School, Manisa Celal Bayar University, TR-45140, Manisa, Turkey [email protected] bDepartment of Physics, Faculty of Arts and Sciences, Manisa Celal Bayar University, Manisa, TR-45140, Turkey,
Abstract: The molecular structural analysis and spectral investigation of 2-chloroethyl benzene molecule (2ClEB) have been reported based on the DFT calculations. The vibrational spectra were recorded in the region of 4000–400 cm–1 and 3500–10 cm–1 (FT-IR and Raman), respectively. The ethanol and water solvents are used for UV-vis spectra of the title molecule in the region of 200–400 nm. The 1H and 13C NMR spectra were also recorded in solution. The first one, molecule was optimized by using 6-311++G(d,p) basis set, and then vibrational, UV-vis and NMR spectra were predicted same basis set. The fundamental vibration modes assigned according to PED by using VEDA 4 program. The NMR and electronic calculations were computed by using GIAO method, and TD-DFT methods, respectively. The other properties of molecule such as DOS, MEPs, NLO, and thermodynamic features were recorded in detail. The structural and physicochemical properties of this molecule were brighten at the end of this study.
Keywords: 2-chloroethyl benzene; DFT; FT-IR; FT-Raman; NMR; UV-Vis; MEP.
Figure 1. The scheme of 2-chloroethyl benzene
* This work was supported by the Manisa Celal Bayar University Scientific Research Projects Coordination Unit. (Project Number: FBE-2011/70 and, FBE-2017/148, and FBE- 2017/139.).
References 1. A.D. Becke, J. Chem. Phys. 98 (1993) 5648–5652. 2. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785–789. 3. J.P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244–13249. 4. R.M. Silverstein, F.X. Webster, D.J. Kiemle, Spectrometric Identification of Organic 5. Compounds, John Wiley & Sons, 2005.
WITAM – 2018 https://witam2018.ahievran.edu.tr O59
The effect of chain length in ionic liquids onto protein stabilization: The case of [CnC1im][PF6] via DFT and molecular docking approach
Fehmi Bardak
Department of Physics, Faculty of Art and Sciences, Manisa Celal Bayar University, Manisa, Turkey
Abstract: Ionic liquids (ILs) are molten salts melt below 100 ºC or even at room temperature in many cases. These mysterious liquids are studied intensely due to their high resistivity to expansion, high conductivity, tunability of their futures by varying anion-cation pairs, the possibility of synthesis of millions of them etc. which lead to unbelievable diverse applications 1. Besides, they are considered as miraculous solvents for biological system as well. ILs in protein research are mainly take place in protein stabilization, crystallization, solubilization, separation, extraction, and the performance additive in enzymatic reactions 2.
This study explores the effect of chain length in ionic liquids on the IL-protein interactions through examination of molecular docking characteristics of [CnC1im][PF6] (n=1,2,…8) ILs with cutinise enzyme, and provide insight into the nature of the arising interactions via DFT based reactivity descriptors. All IL-protein interactions are observed to be van der Waals type, and the total binding energy increases according to Boltzmann growth with chain length. However, the preferred binding site differs from each other. The most potent among them seems to be [C5C1im][PF6] with the most appropriate binding site and greater binding affinity than the average level. The variation in the binding capability of ILs with the chain length is also compared with that of spectroscopic features obtained via DFT/TD-DFT calculations at the B3LYP/6-311G++** level of theory.
Figure 1. . [C5C1im][PF6] docked to cutinise enzyme on the surface creating a significant hydrophobic region
References 1. Lei, Z., Chen, B., Koo, Y. M. & Macfarlane, D. R. Introduction: Ionic Liquids. Chem. Rev. 117, 6633–6635 (2017). 2. Patel, R., Kumari, M. & Khan, A. B. Recent advances in the applications of ionic liquids in protein stability and activity: A review. Appl. Biochem. Biotechnol. 172, 3701–3720 (2014).
WITAM – 2018 https://witam2018.ahievran.edu.tr O60
Investigation of structural, electronic, elastic and vibrational properties of TiHg3 intermetallic compound by first principles calculations
Abdullah Candana aDepartment of Machinery and Metal Technology, Ahi Evran University, 40100, Kırşehir, Turkey
Abstract: The structural, electronic, elastic and vibrational properties of nonmagnetic TiHg3 intermetallic compound, which crystallize in AuCu3-type structure, are studied using first principles density functional theory. The calculations are executed at the level of Perdew–Burke and Ernzerhof (PBE) parameterized generalized gradient approximation (GGA) for exchange correlation functional. Our obtained results of lattice parameters show reasonable agreement to the previously reported theoretical studies. Analysis of the calculated band structure of TiHg3 compound demonstrates its metallic character. Besides, the calculated values of elastic constants satisfy the Born criteria at ambient conditions and confirm that cubic TiHg3 compound is mechanically stable. Finally, we plotted the phonon dispersion curve of this compound along high symmetry directions in the first Brillouin zone.
References 1. Wang, R. Y., Journal of materials science letters, 1986, 5(1), 87-88. 2. Chapnik, I. M, Physica status solidi (b), 1984, 123(2), K183-K187. 3. Pietrokowsky, P., JOM, 1954, 6(2):219-226.
WITAM – 2018 https://witam2018.ahievran.edu.tr O61
A theoretical study of the electronic structure, magnetic and mechanic properties of Fe3Nb compound
Abdullah Candana
aDepartment of Machinery and Metal Technology, Ahi Evran University, 40100, Kırşehir, Turkey
Abstract: In this work, we theoretically investigate electronic structure, magnetic and mechanical properties of cubic Fe3Nb compound. To reach this goal, the total energy has been calculated by using generalized gradient approximation (GGA), which are based on the exchange- correlation energy optimization. Electronic band structure, partial and total densities of states have been derived for Fe3Nb. The total magnetic moment also calculated via the above methods are found to be 4.81μB. The value of the elastic constants show that this compound mechanically unstable.
References 1. Sims CT, Stoloff NS, Hagel WC. Super alloy II. New York: John Wiley and Sons, 1987. 2. Feng Q, Nandy TK, Tin S, Pollock TM. Acta Mater 2003, 51:269.
WITAM – 2018 https://witam2018.ahievran.edu.tr O62
An investigation of inverse Heusler Ti2FeSn alloy by first‐principles computational method
Mustafa Oğuzhan ALTAY, Selgin AL, Mustafa ÖZDURAN
Department of Physics, Faculty of Art and Science, Ahi Evran University, 40200 Kırşehir, Turkey
Abstract: Invers Heusler alloys are the most attractive half-metallic systems due to their high Curie temperatures and their structural similarity to binary semiconductors. In this work, we present a general view of the structural, electronic, magnetic, elastic and vibration properties of inverse Heusler Ti2FeSn. The optimized lattice constant, bulk modulus and elastic constants of this alloy has been computed. Based on the spin polarized electronic band structure calculations of Ti2FeSn, we found that this alloy is a half-metallic material. Mechanical stability of Ti2FeSn alloy has been analyzed in terms of their elastic constants. Finally, phonon dispersion curve and the density of states were calculated by employing the direct method and discussed.
WITAM – 2018 https://witam2018.ahievran.edu.tr O63
Ab initio calculation of inverse Heusler alloy Ti2FeSb using density functional theory
Mustafa Oğuzhan ALTAY1, Ahmet İYİGÖR2, Mustafa ÖZDURAN1
1 Department of Physics, Faculty of Art and Science, Ahi Evran University, 40200 Kırşehir, Turkey 2Central Researches and Practice Laboratory (AHİLAB), Ahi Evran University, 40200 Kırşehir, Turkey
Abstract: The structural, elastic and electronic properties of Ti2FeSb in inverse Heusler phase have been investigated using the density functional theory within the generalized gradient approximation. The elastic constants Cij are computed using the stress–strain technique. The calculated results show that Ti2FeSb alloy has a ductile manner. From the electronic band structure calculations, it is seen that Ti2FeSb is a half metallic alloy.
WITAM – 2018 https://witam2018.ahievran.edu.tr O64
Optical behaviours of hetero-solution of organic small molecule and nanofiber
Bayram Gündüz
Department of Science Education, Faculty of Education, Muş Alparslan University, 49250 Muş, Turkey
Abstract: In here, N,N′-Dipentyl-3,4,9,10-perylenedicarboximide (PTCDI-C5) organic small molecule and 5,5′-Di(4-biphenylyl)-2,2′-bithiophene (PPTTPP) organic nanofiber materials were used to provide organic hetero-solution. These organic materials with the same molar value were solved very well in the chloroform solvent until a homogeneous form was obtained by means of a mixer. Thus, organic hetero-solution of PTCDI-C5: PPTTPP (1:1) was prepared. The optical behaviours of organic PTCDI-C5: PPTTPP hetero-solution were were examined in detail. Also, the optical parameters such as optical density (see Fig. 1), transmittance, molar extinction coefficient, mass extinction coefficient, optical absorption band edge, optical band gap, dielectric constant, optical and electrical conductance were obtained and were compared with the optical parameters of the solutions of only PTCDI-C5 and only PPTTPP organic materials in the literature.
Keywords: Organic small molecule, PTCDI-C5, organic nanofiber, PPTTPP, organic hetero- solutions.
Figure 1. The optical density spectra of the organic PTCDI-C5: PPTTPP (1:1) hetero- solution.
WITAM – 2018 https://witam2018.ahievran.edu.tr O65
Refractive indices and dispersions of PTCDI-C5: PPTTPP (1:1) hetero- solution for different concentrations and relations
Bayram Gündüz
Department of Science Education, Faculty of Education, Muş Alparslan University, 49250 Muş, Turkey
Abstract: The optical band gaps of the N,N′-Dipentyl-3,4,9,10-perylenedicarboximide (PTCDI-C5):5,5′- Di(4-biphenylyl)-2,2′-bithiophene (PPTTPP) (1:1) hetero-solutions for 1.860, 0.805 and 0.436 mM concentrations were found to be 2.114, 2.232 and 2.268 eV, respectively (see Fig. 1a). Then, the refractive indices of the PTCDI-C5:PPTTPP (1:1) hetero-solutions for different concentrations were obtained from many relations as seen in Fig. 1b. Finally, the refractive index dispersion properties of the PTCDI-C5:PPTTPP (1:1) hetero-solutions for different concentrations were analyzed using the single oscillator model. The dispersion is a measure of the change of the refractive index with wavelength and it can be explained by applying the electromagnetic theory to the molecular structure of matter. The dispersion energy, single oscillator energy and optical oscillator strength parameters of the PTCDI-C5:PPTTPP (1:1) hetero-solutions were determined. Thus, effects of the concentrations on refractive indices and dispersion properties of the PTCDI-C5:PPTTPP (1:1) hetero-solutions were investigated in detail.
Keywords: PTCDI-C5:PPTTPP (1:1) hetero-solutions, refractive index dispersion, optical oscillator strength, single oscillator model.
Fig. 1. The curves of the a) (αhν)2 vs. E and b) refractive index vs. concentrations.
WITAM – 2018 https://witam2018.ahievran.edu.tr O66
Evaluation of Performance of Functionals to Estimate Charge Transport Properties and Excited-State Energies
Emine BABUR ŞAŞa, Mustafa KURBANa, Bayram GÜNDÜZb, Mustafa KURTc
a Technical Sciences Vocational Schools, Ahi Evran University, Kırsehir, Turkey [email protected] bDepartment of Science Education, Faculty of Education, Muş Alparslan University, 49250 Muş, Turkey c Department of Physics, Ahi Evran University, Kırsehir, Turkey
Abstract: In this study, we have performed a theoretical study on electronic and photo-physical properties of organic 2,5-Bis(1-naphthyl)-1,3,4-oxadiazole (BND) molecule. In particular, we used both DFT [1] (with the conventional functional) as well as TD-DFT calculations. We utilized B3LYP [2] and CAM-B3LYP [3] functionals to obtain HOMO-LUMO gaps as well as to analyze excited-state absorption spectra. The results reveal that B3LYP actually estimates HOMO- LUMO gaps, but underestimate excited-state energies. CAM-B3LYP range-separated functional was also found to be a way to correct for this deficiency.
Figure 1. The experimental and theoretical (for B3LYP and CAM-B3LYP functionals) molar absorptivity plots vs. Wavelength (λ) of BND organic material for DCM solvent.
References 1. W. Kohn, L. J. Sham, Phys. Rev. 140 (1965) A1133. 2. A. D. Becke, Phys. Rev. A 38 (1988) 3098. 3. T. Yanai, D. P. Tew, N. C. Handy, Chem. Phys. Lett. 393 (2004) 51.
WITAM – 2018 https://witam2018.ahievran.edu.tr O67
Comparison of the dielectric and refractive indices of the TDAPA organic semiconductor for various conditions
Emine Babur Sasa, Emine Tanışb, Bayram Gündüzc, Mustafa Kurtd
aDepartment of Electronics and Automation, Ahi Evran University, Kırşehir, Turkey bKaman Vocational Schools, Ahi Evran University, Kırşehir, Turkey cDepartment of Science Education, Faculty of Education, Muş Alparslan University, 49250 Muş, Turkey dDepartment of Physics, Ahi Evran University, Kırşehir, Turkey
Abstract: In this study, dielectric and refractive indices characteristics of tris[4-(diethylamino)phenyl] amine (TDAPA) organic semiconductor for different conditions such as experimental and theoretical methods and chloroform and DMF solvents were investigated in detail. Figure 1 indicates the extinction coefficient curves of the TDAPA semiconductor. Also, we analyzed the refractive index dispersion of the TDAPA organic semiconductor using the single oscillator model in the normal region.
Figure 1. The extinction coefficient curves vs. photon energy (E) of the TDAPA organic semiconductor.
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: TBY.A3.17.004).
WITAM – 2018 https://witam2018.ahievran.edu.tr O68
ANESTHESIA AND CEMENT SYNDROME
Fatma Çelik1
1Department of Anaesthesiology and Reanimation Ahi Evran University Medical Faculty, Assistant Professor, Kirsehir, Turkey, [email protected]
Abstract : Polymethylmethacrylate is an acrylic bone cement. It is frequently used in joint arthroplasty, joint reconstruction, pathological fracture detection, filling of bone defects, vertebroplasty, kyphoplasty and cranioplasty operations. ACRYLIC BONE CEMENT DUST ACTIVE / SPECIFICATION Polymer Polymethylmethacrylate Copolymer Methacrylate-methylmethacrylate Methylmethacrylate-styrene Methylmethacrylate-methyl acrylate Barium sulphate Radio-opacifier Zirconium dioxide Radio-opacifier Benzoyl peroxide İnitiator Antibiotics Gentamycin, tobramycin, etc. Paint Chlorophyll LIQUID Monomer Methylmethacrylate Butyl methacrylate Dimethyl-para-toluidine Activator Dimethylaminophenyl ethanol Activator Hydroquinone Stabilizing Paint Chlorophyll
Cement syndrome may cause hypoxia, hypotension, sudden loss of consciousness in the patient due to the use of acrylic bone cement in the operation. It can even cause cardiac arrhythmia and cardiac arrest. Cement syndrome and death were reported as 0,1%. Effective communication between the anesthetist and the surgeon is important for determining the type of operation and managing the anesthesia. Maximum sensitivity should be shown and necessary precautions should be taken in order to reduce risk of cement syndrome.
References 1. Lasa BV. Poly (methylmethacrylate) bone cement: chemical composition and chemistry. In: Deb S, editor. Orthopaedic bone cements. 1st ed. Boca Raton: CRC Press: 2008. p. 183-205. 1. 2 . Kuehn KD, Ege W, Gopp U. Acrylic bone cements: composition and properties. Orthop Clin North Am 2005;36:17-28. 2. Pietak S, Holmes J, Matthews R, Petrasek A, Porter B. Cardiovascular collapse after femoral 3. prosthesis surgery for acute hip fracture. Can J Anesth 1997; 44: 198–201. 4. Donaldson AJ, Thomson HE, Harper NJ, Kenny NW. Bone cement implantation sydro me. Br J Anaesth.2009;102:12-22. 5. 5.Parvizi J, Holliday AD, Ereth MH, Lewallen DG. Sudden death during primary hip arthroplasty. Clin Orthop Relat Res 1999; 369: 39–48.
WITAM – 2018 https://witam2018.ahievran.edu.tr O69
Ab initio study of structural and mechanical properties of two-dimensional Mo2ScC2
Emre Bölen, Engin Deligöz, Hacı Özışık, Havva Boğaz Özışık
Aksaray University, Department of Physic, 68100 Aksaray, Turkey
Abstract: "MXene", a new class of two dimensional materials, has attracted considerable research interest due to its outstanding physical properties as well as promising technological applications [1]. In this work, the structural, and elastic properties of the bulk Mo2ScC2 compound [2] is calculated first time within the framework of the density-functional theory (DFT) by using the plane-wave pseudopotential approach as implemented within the MedeA-VASP package[3-4]. Firstly, the structural parameters of Mo2ScC2 is optimized, and calculated the formation enthalpy. Then, the elastic constants, Bulk modulus, Shear modulus, Young’s modulus, Poisson’s ratio, Debye temperature, Shear anisotropic factors and the elastic anisotropy are obtained and analyzed for the first time. We think that the results will guide the experimental work that is not yet done.
References 1. R. Meshkian, Q. Tao, M. Dahlqvist, J. Lu, L. Hultman and J. Rosen, Acta Materilia, 2017, 125, 476-480. 2. B. Anasori, M. R. Lukatskaya, Y. Gogotsi, Nature Reviews Materials, 2017, 16098. 3. G. Kresse and J. Hafner,Phys. Rev. B47 1993 558. 4. G. Kresse and J. Furthmuller,Phys. Rev. B 54 1993 1169.
WITAM – 2018 https://witam2018.ahievran.edu.tr O70
First Principles Study of structural, electronic and thermoelectric properties of Mo2ScAlC2
Emre Bölen, Engin Deligöz, Hacı Özışık, Havva Boğaz Özışık
Aksaray University, Department of Physic, 68100 Aksaray, Turkey
Abstract: MAX phases constitute a class of nanolaminated ternary carbides and nitrides, described by the general formula Mn+1AXn (n =1, 2, 3, etc) where M is a transition metal, A is an A–group element, and X is usually C or N [1-2]. Recently, new ordered form (MˈMˈˈ)n+1AlCn of Al- containing MAX phases have been reported by Anasori et al. such as Mo2TiAlC2 and Mo2Ti2AlC3 [3]. In this study, the structural, electronic and thermoelectric properties of the Mo2ScAlC2 compound in new form phase is investigated within the framework of the density-functional theory (DFT) using the plane-wave pseudopotential approach and Boltzmann transport theory as implemented within the MedeA package [4]. We have computed the structural parameters: the lattice constant and formation enthalpy. Moreover, the electronic band structure, total and partial density of states are given. All results are in agreement with the available experimental data and other theoretical calculations. We also calculated Seebeck coefficient, electrical conductivity, and electronic thermal conductivity and discussed in detail.
Figure 1. The unit cell view of the Mo2ScAlC2
References 1. R. Meshkian, Q. Tao, M. Dahlqvist, J. Lu, L. Hultman and J. Rosen, Acta Materilia, 2017, 125, 476-480. 2. M. A. Hadi, S. H. Naqib , S.-R. G. Christopoulos, A. Chroneos, and A. K. M. A. Islam, Journal of Alloys and Compounds,724 (2017) 1167-1175. 3. B.Anasori, M. Dahlqvist, J. Halim, E.J. Moon, J. Lu, B. C. Hosler, E. a. N. Caspi, S.J. May, L. Hultman, P. Eklund, J. Rosen, M. W. Barsoum, J. Appl. Phys. 118, 2015, 094304 - 094314. 4. G. Kresse and J. Hafner,Phys. Rev. B47 1993 558. 5. G. Kresse and J. Furthmuller,Phys. Rev. B 54 1993 1169.
WITAM – 2018 https://witam2018.ahievran.edu.tr O71
Theoretical study of the electronic structure properties of MgO
Tankut Atesa, Ismail Ercanb, Bayram Gunduzc, Omer Kaygilia, Hanifi Kebiroglua, Cahit Oreka, Niyazi Buluta
aDepartment of Physics, Faculty of Science, Firat University, TR-23119 Elazığ, Turkey bDepartment of Biophysics, Institute for Research and Medical Consultations, Imam Abdulrahman Bin Faisal University, 34441, Dammam, Saudi Arabia cDepartment of Science Education, Faculty of Education, Muş Alparslan University, Muş, 49250, Turkey
Abstract: In this study, a nano structural MgO has been considered and structural and its electronic properties have been investigated by implementing Density Functional Theory with a aug-cc- pvtz basis set. Energy band gap and Fourier transform infrared (FTIR) calculations have been done for (MgO)12 nano structure. It was found that the structure has a maximum vibration frequency at 652.488 cm-1 which is corresponded to the stretching of MgO molecule in hole nano structure.
WITAM – 2018 https://witam2018.ahievran.edu.tr O72
Thermodynamic properties of MgO: A theoretical study
Tankut Atesa, Ismail Ercanb, Bayram Gunduzc, Hanifi Kebiroglua, Cahit Oreka, Niyazi Buluta, Omer Kaygilia
aDepartment of Physics, Faculty of Science, Firat University, 23119, Elazığ, Turkey bDepartment of Biophysics, Institute for Research and Medical Consultations, Imam Abdulrahman Bin Faisal University, 34441, Dammam, Saudi Arabia cDepartment of Science Education, Faculty of Education, Muş Alparslan University, Muş, 49250, Turkey
Abstract: In this work, thermodynamic properties of MgO have been calculated theoretically by implementing Density Functional Theory with a aug-cc-pvtz basis set. MgO molecule initially optimized in a nano structural scale with including 12 atoms. Then temperature dependent calculations have been done by using DFT method. It was found that heat capacity changes depending on the external temperature.
WITAM – 2018 https://witam2018.ahievran.edu.tr O73
Polymer Gel Gated Organic Field Effect Transistors
Arif Kösemena, Yalçın Kalkana, Osman Örnekb
Muş Alparslan University, 49250, Muş, Turkey 1Department of Metallurgy and Materials Engineering, Ahievran University, Kırşehir, Turkey [email protected]
Abstract: Organic field effect transistors (OFETs) OFETs are being investigated quite often these days. There are a lot of studies about the development of performance of OFETs. However, the performance of the OFETs has not yet been sufficiently achieved for commercial applications. Properties of gate dielectric materials for OFETs are very important to achieve low operation voltage, high mobility and high on/off ratio. In order to provide these properties several methods have been investigated such as combining high-k dielectric nano particles with polymer dielectrics, high k inorganic dielectrics, inorganic-organic bi layer dielectric, self-assemble monolayer (SAM) dielectrics and solid state polymer electrolyte [1-4]. Hovewer these methods are very difficult to implement and require high technology. In this study, using of easy productable and cheep polymer gate dielectric materials have been demonstrated for OFET application. Under 1 V operational voltage and high mobility values have been achieved by using polymer gel dielectric. In this study, we have proposed a new approach to obtain a high performance dielectric which can be applicable in an easy way for enhancing performance of OFETs.
References 1. Veres, J.; Ogier, S.; Lloyd, G.; De Leeuw, D. Chemistry of Materials. 2004, pp 4543– 4555. 2. Hu, B. L.; Zhang, K.; An, C.; Pisula, W.; Baumgarten, M., Org. Lett.2017, 19 (23), 6300–6303. 3. Lei, T.; Cao, Y.; Fan, Y.; Liu, C. J.; Yuan, S. C.; Pei, J., J. Am. Chem. Soc.2011, 133 (16), 6099–6101. 4. Wang, Q.; Juarez-Perez, E. J.; Jiang, S.; Qiu, L.; Ono, L. K.; Sasaki, T.; Wang, X.; Shi, Y.; Zheng, Y.; Qi, Y.; et al., J. Phys. Chem. Lett.2018, 9 (6), 1318–1323.
WITAM – 2018 https://witam2018.ahievran.edu.tr O74
Electrical Characterization of Low Density Polyethylene (LDPE) foil for GEMs
Yalçın Kalkan, Arif Kösemen
Muş Alparslan University, 49250, Muş, Turkey [email protected]
Abstract: GEM (Gas Electron Multiplier) is one of the latest representatives of developing micro- structured atomic particle detectors [1]. GEM detector consists of a foil and two electrodes. The GEM foil is a resistive thin film which both sides coated with conductor layers. Originally, a polyimide (PMDA-ODA) is used in the GEM foil with some problems [2]. Primary electrons reacting with polyimide and electron lost is decreasing the detector gain. Considering the more positive features, we have used 23 microns thick low density (0.910–0.940 g/cm3) polyethylene (LDPE) instead of the polyimide. In this study, we have done the electrical characterization of low density polyethylene as a GEM foil.
References 1. F. Sauli, Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 805, 2016, 2-24 A. 2. Y. Kalkan, Basics of polyimide, 9th RD51 Collaboration Meeting, 22 February 2012.
WITAM – 2018 https://witam2018.ahievran.edu.tr O75
Dentisty Functional Theory Computations: Chemical Activity Analyisis with Electrophilic and Nucleophilic Nature
Zeynep Demircioğlua, Cem Cüneyt Ersanlıa
aFaculty of Arts and Science, Department of Physics, Sinop University, Sinop, Turkey.
Abstract: The theoretical calculations by using density functional theory (DFT) method was performed to search for investigating the chemical activity and structural properties of the isolated molecule that cannot be examined by experimental ways. A detailed molecular and chemical study (chemical activity calculations) was made for organic structure. Electrophilic and nucleophilic attack and the region of chemical activities were also calculated by Fukui function (FF), molecular electrostatic potatial (MEP), Natural bond orbital (NBO) analyses. The behavior of molecule as electrophilic and nucleophilic attack during reaction was depended on the local behavior of molecule [1]. Also, the global chemical descriptors which are the HOMO- LUMO energy, energy gap (ΔE), ionization potential (I), the electron affinity (A), absolute electronegativity (χ), electrophilicity index (푤), the absolute hardness (η) and softness (s) determine the chemical reactivity, kinetic stability, soft and hard stability of molecules [2]. The MEP surface, Fukui function analysis, local and global chemical descriptors and atomic charge distribution results are supported each other for identifying the electrophilic and nucleophilic attacks.
References 1. S. Muthu and E. Isac Paulraj, J. Mol. Struct., 2013, 1038, 145–162. 2. Z. Demircioğlu, Ç. Albayrak and O. Büyükgüngör, Mol. Crys. Liq. Cryst., 2017, 656(1),169-184.
WITAM – 2018 https://witam2018.ahievran.edu.tr O76
Hirshfeld Surface Analysis and Chemical Computational Methods for the Characterization of Schiff Bases
Zeynep Demircioğlua, Orhan Büyükgüngörb, Cem Cüneyt Ersanlıa
aFaculty of Arts and Science, Department of Physics, Sinop University, Sinop, Turkey. bFaculty of Arts and Science, Department of Physics, Ondokuz Mayıs University, Samsun, Turkey.
Abstract: Schiff bases, which are carrying the azomethine functional group (CH=N) have attracted much attention because they not only present antimicrobial, antituberculosis, anticancer, antiinflammatory, antifungal, and antibacterial activities but have been used as catalyst carriers, dyes and pigments, metal complexion agents, thermo-stable materials and corrosion inhibitors as well [1]. The molecular structure of the Schiff bases compound was studied theoretically by using Density Functional Theory (DFT) of the computational chemistry methods. In order to obtain stabilitiy of the structure in the ground state was optimized at DFT/B3LYP/6-311G(d,p) level theory. After a successful optimization, the information about energy, dipole moment, frontier orbitals, hardness and softness reports (chemical activity) and molecular electrostatic potential map (MEP) were not able to analysed experimentally, were obtained by computational chemical calculations. In addition, Hirshfeld surface analysis was computed. Hirshfeld surfaces computational analysis survey the intermolecular interactions in terms of surface contribution and generating graphical representations, plotting 2D fingerprint plots [2], and generating electrostatic potential [3].
References 1. F. Purtas, K. Sayin, G. Ceyhan, M. Kose and M. Kurtoglu, J. Mol. Struct., 2017, 1137, 461-475 2. S.K. Seth, Cryst. Eng. Comm., 2013, 15, 1772. 3. S.K. Seth, J. Mol. Struct., 2014, 70, 1064.
WITAM – 2018 https://witam2018.ahievran.edu.tr O77
A first principles study on the orthorhombic ScNiAl3
Mehtap Altay, Hacı Özışık, Havva Özışık, Engin Deligöz
aDepartment of Physics, Faculty of Arts and Sciences, Aksaray University, TR-68100 Aksaray, Turkey
Abstract: We have used to ab-initio methods for determining the structural, electronic, and elastic 1 properties for the ScNiAl3 compound in orthorhombic Pnma structure (Spg No:62) . The pseudopotential plane-wave approach is used based on density functional theory and implemented in the VASP2-4 package. We have computed the basic physical parameters such as lattice constants, bulk modulus, elastic constants. The elastic constants are calculated using stress-strain relationship and their corresponding elastic moduli of polycrystalline aggregate, including shear moduli (G), Young’s moduli (E), Poisson’s ratios (ν), and elastic anisotropy values (A) are obtained. The electronic band structures, total and partial density of states of these materials are given. The calculations reveal that ScNiAl3 is mechanically stable and have a soft-ductile nature metallic compound. We know this ScNiAl3 has not been working before.
Figure 1. The unit cell of the orthorhombic ScNiAl3.
References 1. S. Pukas, O. Matselko and R. Gladyshevskii, Chemistry of Metals Alloys, 2010, 3, 35- 41. 2. G. Kresse, J. Furthmüller, Phys. Rev. B, 1996, 54:11169. 3. G. Kresse, D. Joubert. Phys. Rev. B, 1999, 59:1758. 4. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev.Lett., 1996, 77, 3865.
WITAM – 2018 https://witam2018.ahievran.edu.tr O78
The first-principle study on the Holmium oxonitridosilicate (Ho3Si5N9O) Compound: Mechanical and electronic properties
Mehtap Altay, Hacı Özışık, Havva Özışık, Engin Deligöz
aDepartment of Physics, Faculty of Arts and Sciences, Aksaray University, TR-68100 Aksaray, Turkey
Abstract: The class of oxonitridosilicates, which can be seen as the intersection between oxosilicates and nitridosilicates, shows structural motives similar to both related classes, the oxo- and nitridosilicates1. These compounds gained significant relevance in materials science because of their remarkable chemical and thermal stability and they have been considered as host lattices for rare-earth-doped phosphors in light-emitting diode (LED) applications2. We have used to ab-initio methods for determining the structural, electronic, and elastic properties for the 1 Ho3Si5N9O compound in orthorhombic Pbcm structure (Space Group No:57, Z=4) . The DFT- PBE and PP-PAW approaches are used for predictions which implemented in the VASP3-5 package. We have computed the basic physical parameters such as lattice constants, bulk modulus, elastic constants. The calculations reveal that Ho3Si5N9O is mechanically stable and that an indirect band gap semiconductor compound.
Figure 1. The unit cell of the orthorhombic Ho3Si5N9O.
References 1. D. Wilhelm, M. Seibald, D. Baumann, K. Wurst and H. Huppertz, European Journal of İnorganic chemistry, 2018, 731-738. 2. R. Mueller-Mach, G. Mueller, M. R. Krames, H. A. Höppe, F. Stadler, W. Schnick, T. Juestel, P. Schmidt, Phys. Status Solidi A 2005,202, 1727 –1732. 3. G. Kresse, J. Furthmüller, Phys. Rev. B, 1996, 54:11169. 4. G. Kresse, D. Joubert. Phys. Rev. B, 1999, 59:1758. 5. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev.Lett., 1996, 77, 3865.
WITAM – 2018 https://witam2018.ahievran.edu.tr O79
Green Synthesis of Platinum Nanoparticles Using Antioxidants Extracts and Investigation of Their Catalytic Activity in Degradation of Dyes
Muradiye Şahin, İlkay Hilal Gübbük
Department of Chemistry, Selcuk University, Campus, 42075, Konya, Turkey [email protected]
Abstract: In this study, we developed cinnamon/platinum nanoparticles (Cnm-PtNPs), carob/platinum nanoparticles (Crb-PtNPs), ginger/platinum nanoparticles (Gng-PtNPs) and turmeric/platinum nanoparticles (Trm-PtNPs) evaluated their potential to be degradation of Rhodamine B (RB), Methylene Blue (MB) and Methyl Orange (MO) dyes. Firstly nanoparticles are synthesized and the prepared Cnm-PtNPs, Crb-PtNPs, Gng-PtNPs and Trm-PtNPs are characterized using Fourier transfer infrared spectroscopy (FT-IR), transmission electron microscopy (TEM), and Scanning electron microscopy (SEM-EDX). UV-Visible measurements are made at regular intervals to understand the reduction of the dyes (RB,MB, MO). Green approach of nanoparticles synthesis by biological entities has been gaining great advantages which are environmental benign, less toxic, and time consuming; and also it is a single step process. Currently, plant and plant derived materials are used for nanoparticles synthesis which is more compatible than the microbe-mediated nanoparticles synthesis process because they eliminate the culture maintenance and are easy to handle. Dyes are the major effluents from various industries such as paper, plastic, leather, food, and textiles that cause significant water pollution. Most of these dyes are toxic, non-biodegradable and persist in the environment and have a potential toxicity toward humans, animals and plants. Among them methylene blue and congo red are usually toxic and have carcinogenic and mutagenic effects towards the biosphere. Therefore, the degradation of these pollutants from the environment is an important challenge in ecological systems, due to their toxicity and carcinogenic properties. Antioxidant plants will be used to keep the nanoparticles stable. Antioxidant plants prevent oxidation of the formed particle and add antibacterial properties to the particle. Thus, on the one hand the water is removing organic pollution while the healthier and hygienic waters are saved by eliminating possible bacteria in the water. In this study, using cinnamon, carob, ginger and turmeric extract at room temperature (25oC) characterized using spectroscopic techniques and the potential of Cnm-PtNPs, Crb-PtNPs, Gng- PtNPs and Trm-PtNPs with regard to the catalytic degradation of organic dyes (e.g., RB, MB, MO) was evaluated in the presence of NaBH4. The synthesized nanoparticles have been successfully applied as a catalyst in the degradation of RB, MB and MO by NaBH4.
References 1. Kou, J., Stamper, C. B., Varma, R. S., (2013). “Green synthesis of noble nanometals (Au, Pt, Pd) using glycerol under microwave irradiation conditions”, ACS Sustainable Chem. 1 (7), pp 810–816. 2. Venu, R., Ramulu, T. S., Anandakumar, S., Rani, V. S., Kim, C. G., (2011). “Bio- directed synthesis of platinum nanoparticles using aqueous honey solutions and their catalytic applications”, Colloids and Surfaces A: Physicochemical and Engineering Aspects, Volume 384, Issues 1–3, Pages 733-738.
WITAM – 2018 https://witam2018.ahievran.edu.tr O80
Nutritional Evaluation of Freshwater Macroalga Cladophora glomerata (Linnaeus) Kützing
İlkay Açıkgöz Erkayaa, Dilek Yalçın Duygub, Özge SIZMAZc
aDepartment of Environmental Engineering, Faculty of Architecture and Engineering, Kırşehir Ahi Evran University, TR-40100 Kırşehir, Turkey ([email protected]) bDepartment of Biology Education, Faculty of Education, Gazi University, TR-06500 Ankara, Turkey cDepartment of Animal Nutrition and Nutritional Diseases, Faculty of Veterinary Medicine, University of Ankara, TR-06560 Ankara, Turkey
Abstract: Freshwater macroalgae are important sources of bioactive natural substances and they used for many purposes. They have specific secondary metabolites which are high value products. Cladophora is a branching, filamentous green alga (Chlorophyta, Cladophoraceae) that is found in a variety of marine and freshwaters and provides habitat and food for numerous organisms. The freshwater alga Cladophora glomerata (Linnaeus) Kützing collected from ponds in Ankara and identified. The aim of this study is to determine the pigment, protein, carbohydrate, lipid and ash ratios of macroalgae C. glomerata grown in natural habitat and to use the natural environment as a platform to produce their biomass. The total content of protein (% dry weight) (%14.26), carbohydrate (%64.52), lipid (%0.55) and ash (%20.73) were determined. The results of the pigment analysis were as follows: chlorophyll-a (5,07±0.21 μg/mL-1), chlorophyll-b (3,99±0.03 μg/mL-1), total chlorophyll (9.06±0.07 μg/mL-1) and total carotene (756,4±0,05 μg/mL-1). Therefore, the study results suggested that C.glomerata, could be used for nutritional, pharmaceutical and cosmetic products.
References 1. M.W.D. Naw and S.S. Win, Morphology and Nutritional Values of Green Alga Cladophora from Kachin State, 2011, Universities Research Journal, 4(1), 99-111. 2. W.K. Dodds and D.A. Gudder. The ecology of Cladophora, 1992, J.Phycol. 28, 415- 427. 3. C. Dawczynski, R. Schubert and G. Jahreis, Amino acids, fatty acids, and dietary fibre in edible seaweed products, 2007, Food Chem., 103, 891-899.
WITAM – 2018 https://witam2018.ahievran.edu.tr O81
INVESTIGATION BY TIME SERIES ANALYSIS OF TIME VARIABLE CHANGE OF THYME AGRICULTURE
Ufuk Karadavuta Galip Şimşeka Mehmet Emin Yazıcıa
aDepartment of Biometry and Genetics, Faculty of Agriculture, Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: Thyme agriculture is rapidly developing in Turkey. In particular, a pharmacy, as well as due to fairly widespread use as a spice plantation area is increasing more and more every year. Turkey provides about 70% of the world thyme requests. Accordingly, it is important to determine what kind of changes will be made in terms of planting, yield and production in the years to come and what direction this change will be seen. For this purpose, the time-dependent changes using secondary data on an annual basis between the years 2004-2016 supplied by the Agency was requested to be identified. For this, time series analysis has been done for years. With the time series analysis it can be clearly seen how the sowing area, production and yield change over time and how it will take a turn in the future. Y = 49,0700 * (1,06901 ** t) for the sowing area, Y = 6,19492 * (1,07,124 ** t) for the production value and the yield for the yield for the yield area in the analysis to determine how the thyme cultivation has changed in the last 15 years Y = 126,146 * (1,00217 ** t) were found. According to this, it is determined that there is no significant change in productivity while the plantation area and production amount increase. In the obtained equations, it has been determined that the planting area and production amount of thyme plant will increase a little more in the coming years but it has been determined that there will be no significant increase in yield.
Key words: Thyme, projection, time series, estimation
References 1. Ceylan, M. A. Salihli'de Yeni Bir Tarım Ürünü; Kekik Ekimi Ve Üretimi. Marmara Coğrafya Dergisi, (2) (1998). 2. Ertürk, R., Çelik, C., Kaygusuz, R., & Aydın, H. Ticari olarak satılan kekik ve nane uçucu yağlarının Antimikrobiyal Aktiviteleri. Cumhuriyet MedicalJournal, 32(4), 281-286 (2010). 3. BAĞDAT, R. B. Tıbbi Ve Aromatik Bitkilerin Kullanım Alanları, Tıbbi Adaçayı (SalviaOfficinalis L.) Ve Ülkemizde Kekik Adıyla Bilinen Türlerin Yetiştirme Teknikleri. Tarla Bitkileri Merkez Araştırma Enstitüsü Dergisi, 15(1-2) (2006). 4. Sarı, A.O., B., Oğuz, A., Bilgiç,, N., Tort, A. Güvensen ve S. G., Şenol, Ege ve Güney Marmara Bölgelerinde Halk İlacı Olarak Kullanılan Bitkiler. Anadolu J. of AARI. 20(2):1-21. (2010). 5. Çelik, E.,& Çelik, G. Y. Bitki Uçucu Yağlarının Antimikrobiyal Özellikleri. Orlab On-Line Mikrobiyoloji Dergisi, 5(2), 1-6. (2007). 6. Çoban, Ö. E.,& Patır, B.. Antioksidan Etkili Bazı Bitki Ve Baharatların Gıdalarda Kullanımı . Gıda Teknolojileri Elektronik Dergisi, 5(2), 7-19. (2010). 7. PARLAT, S. S., YILDIZ, A. Ö., OLGUN, O., & CUFADAR, Y. Bıldırcın Rasyonlarında Büyütme Amaçlı Antibiyotiklere Alternatif Olarak Kekik Uçucu Yağı (OriganumVulgare L.) Kullanımı. Selçuk Tarım Bilimleri Dergisi, 19(36), 7-12. (2005). 8. BELGÜZAR, S., YILAR, M., YANAR, Y., KADIOĞLU, İ., & DOĞAR, G. Thymusvulgaris L.(Kekik) Ekstrakt ve Uçucu Yağının Clavibactermichiganensissubsp. michiganensis Üzerine Antibakteriyal Etkisi. (2014). 9. Sarıhan, E. O., İpek, A., Arslan, N., & Gürbüz, B. Farklı Sıra Arası Ve Sıra Üzeri Mesafelerinin Kekik (OriganumVulgare Var. Hirtum)'de Verim ve Verim Öğeleri Üzerine Etkisi. Ankara Üniversitesi Ziraat Fakültesi Tarım Bilimleri Dergisi, 12(3), 246-251. (2006). 10. Baydar, H.,& Arabacı, O. Türkiye’nin Kekik Üretim Merkezi Olan Denizli’de Kültür Kekiğinin (OriganumOnites L.) Tarımsal ve Teknolojik Özellikleri.
WITAM – 2018 https://witam2018.ahievran.edu.tr O82
Charged Particle Penetration Distance, Material Stopping Power and Mass Attenuation Coefficient Calculations for Nuclear Reactor Control Rod Material Europium
Mert Şekercia, Hasan Özdoğanb
aDepartment of Physics, Faculty of Arts and Sciences, Süleyman Demirel University, TR-32260 Isparta, Turkey bDepartment of Biophysics, Faculty of Medicine, Akdeniz University, TR-07070 Antalya, Turkey
Abstract: Interaction of materials with different charged particles and gamma rays have always been an investigated topic among scientists. The most simple and basic reason for that is the consequences of these interactions that affect not only the material itself and surrounding but also the human life by direct or indirect ways. These interactions have been studying to understand the fundamentals of the interactions as well as to see the effects and develop required protection methods from the possible harmful effects or outcomes. The exist knowledge of the penetration distance for different charged particles, material’s stopping power to these particles and the mass attenuation coefficient for gamma rays will be beneficial to many areas like material research and development studies to obtain more accurate results in radiation shielding, investigation of gamma effects on material itself, results of material character changes under the irradiation and development of materials for specific purposes. One of these specific purpose material development study could be pointed as the nuclear reactor control rod material production. By considering this situation, in this study alpha, 3He, triton, deuteron and proton particle penetration distances have been calculated by using GEANT4 and MCNP codes in the energy range of 1–50 MeV. Also, Europium’s stopping power results for these particles in the mentioned energy range have been obtained via the same codes. In addition to the calculations regarding charged particle-matter interactions, mass attenuation coefficient calculations for Europium have been performed by using GEANT4 code where the energy range for the simulations starts from 50 keV and rises up to 2 MeV with an increase of 50 keV in each step that contains 106 particles. To comment about the obtained mass attenuation calculation results, data taken from XCOM database have been used.
References 1. International Atomic Energy Agency (IAEA), 1996, IAEATECDOC-884. http://www.iaea.org/inis/collection/NCLCollectionStore/_Public/27/072/27072854.pdf 2. S. Agostinelli, J. Allison, K. Amako, et. al., Nucl. Instrum. Methods Phys. Res. A., 2003, 506(3), 250-303. 3. H. G. Hughes, M. R. James, MCNP6 Class, 2014, http://permalink.lanl.gov/object/tr?what=info:lanl-repo/lareport/LA-UR-14-21281. 4. M. J. Berger, J. H. Hubbell, S. M. Seltzer et. al., 2010, XCOM: Photon Cross Section Database (version 1.5). http://physics.nist.gov/xcom.
WITAM – 2018 https://witam2018.ahievran.edu.tr O83
Double Differential Cross–Section Calculations for 27Al(d,xn)
Hasan Özdoğana, Mert Şekercib
aDepartment of Biophysics, Faculty of Medicine, Akdeniz University, TR-07070 Antalya, Turkey bDepartment of Physics, Faculty of Arts and Sciences, Süleyman Demirel University, TR-32260 Isparta, Turkey
Abstract: Nuclear reactions can be classified as compound reactions, direct reactions and pre-equilibrium reactions according to their time scale. Outgoing particles after compound reactions have an isotropic movement distribution like evaporating, whereas outgoing particles after direct reactions tend to have a forward movement. The goal of this study is to investigate compound, direct and pre-equilibrium contributions to the double differential cross–sections of 27Al(d,xn) reactions, where deuteron energy has chosen as 7.5 MeV, at 1200 incident particle energy. Double differential cross–sections have been calculated using three macroscopic level density models of TALYS 1.8 code, which is one of the most known and widely used computer aided tool for the calculations of quantities for nuclear reactions. Constant Temperature Fermi Gas Model, Back Shifted Fermi Gas Model and Generalised Superfluid Model have been employed for calculations. Theoretical calculations have been compared experimental data taken from EXFOR database. Contributions of different reaction mechanism on double differential cross sections have been calculated for best level density models.
References 1. A. Koning, S. Hilaire, S. Goriely, TALYS–1.8 A Nuclear Reaction Program, User Manual, 2018, 1st edn., NRG, The Netherlands 2. A. V. Ignatyuk, K. K. Istekov, G. N. Smirenkin, Yadernaja Fizika, 1979, 29, 875-883. 3. H. Baba, Nuclear Physics A, 1970, 159, 625-641. 4. Brookhaven National Laboratory, National Nuclear Data Center, EXFOR/CSISRS (Experimental Nuclear Reaction Data File), 2018, Database Version of 2018.06.29. (http://www.nndc.bnl. gov/exfor/)
WITAM – 2018 https://witam2018.ahievran.edu.tr O84
THEORETICAL CALCULATION OF (hkl) PLANE ENERGIES IN Fe – 40 % Al ALLOY
Hamza Yasar OCAK1, Gencer SARIOGLU2
1 Dumlupinar University - Physics Department, 43020 Kutahya Corresponding author; Tel.: +(90) 274 2652031, e-mail: [email protected] 2 Dumlupinar University - Gediz Vocational High School, 43600 Kutahya, Gediz
Abstract: Fe-Al alloys have a special place in the industry and Fe – 40 % Al alloy is subject to versatile researches in terms of both mechanical and magnetic transition. In this study, we discuss the changes in the bcc and bct phases of the atomic interactions at the plane of the alloy (hkl). The Classical Morse Potential Function (KMPF) was used to calculate the internal interaction energy between the atoms. For this, primarily parametrization of KMPF was carried out by using alloy experimental knitting parameter according to Grifalco-Weizer method. Equilibrium states are observed at each (hkl) plane in the case of the bcc phase, while only at the (211), (310) and (321) planes at the bct phase. Equilibrium states energies gave the same results in both phases, with energy levels in each (hkl) plane containing differences. The equilibrium distances are different in bcc and bct phase, and the sizes of (hkl) planes are close to each other. The sizes between the energy cut points of both phases were predicted as the darkest area in that plane, and this range was not seen only in the axis planes, (200) and (400) (Figure 1).
-4,340 (110) -4,345 bcc Fe-40%Al Alloys bct E = - 4,374 eV min -4,350 Å abcc= 2,8977 -4,355 a = 0,0532 Å
-4,360
Plane Energy/(eV) -4,365
-4,370 2,8649 Å
-4,375 2,9182 Å
2,82 2,84 2,86 2,88 2,90 2,92 2,94 2,96 2,98 3,00
Å Lattice Parameters,a1/
Figure 1. Lattice Parameter – Plane Energy Curve
References 1. F. Milstein, Mechanical Stability of Crystal Lattices with Two-Body Interactions, Physical Rev. B., 2 (2) (1970) 512-518. 2. F. Milstein, Theoretical Strength of a Perfect Crystal, Physical Rev. B., 3 (4) (1971) 1130-1138. [3] F. Milstein, In Mechanics of Solids, Pergamon, Oxford (1982). [4] Born M. and Kun H., “Dynamical Theory of Crystal Lattices”, Oxford University, Oxford, 1954.
WITAM – 2018 https://witam2018.ahievran.edu.tr O85
XRD ANALYSIS OF TEMPERATURE CHANGE OF CRYSTAL BRAIDING PARAMETER IN Al-6Mg-1.1Sc ALLOY
Gencer SARIOGLU1, Hamza Yasar OCAK2
1Dumlupınar University - Gediz Vocational School, 43640 Kütahya / Gediz 2Dumlupınar University - Department of Physics, 43020 Kütahya
Abstract: AlMgSc alloys are an important material because of their strength and lightness. Such a study was aimed to investigate the basic behavior of this alloy at different temperatures. XRD measurements at the DPU Advanced Technology Center (ILTEM) were taken at different temperature ranges from room temperature to 600 ° C by pulverizing the previously obtained sample. Finally, the sample was cooled to room temperature and XRD analysis was performed again. When the obtained results were examined, it was seen that the fcc structure of crystal braided with temperature did not change with temperature, but there were significant increases in braiding parameters. It was also observed that there was a significant difference between the results of the first measurement and the results of the last measurement. This difference has been reached as a result of the effect of deformation due to temperature.
Keywords: AlMgSc alloy, braiding parameter, temperature, deformation
References 1. J.L. Hu, H. Bo, L.B. Liu, Z.P. Jin, Thermochimica Acta 661 (2018) 147–159. 2. J. Chen, D. Chen, J. He, S. Zhang, Z. Chen, Applied Surface Science 255 (2009) 9413– 9419. 3. K. Venkateswarlu, L.C. Pathak, A.K. Ray, Goutam Das, P.K. Verma, M. Kumar, R.N. Ghosh, Materials Science and Engineering A 383 (2004) 374–380. 4. A.K. Lohar, B. Mondal, D. Rafaja, V. Klemm, S.C. Panigrahi, Materials Characterization 60 (2009) 1387 – 1394.
WITAM – 2018 https://witam2018.ahievran.edu.tr O86
Elastic anisotropy of BaF2
E. Güler1*, M. Güler1 and E. Aldırmaz2
1 Hitit University, Department of Physics, Corum / TURKEY 2 Amasya University, Department of Physics, Amasya / TURKEY *Corresponding Author: [email protected]
Abstract: After our recent theoretical computations related with the some elastic and mechanical properties of cubic fluorite structure (β) type of BaF2 crystal, we use the obtained data to determine the three dimensional elastic anisotropy behavior of BaF2. Our results for the three dimensional elastic anisotropy of BaF2 clearly confirm that BaF2 is highly isotropic. So this material might be very handy for the studies of ultrasonic mixing and harmonic generation as highlighted in early experiments.
Keywords: BaF2; elastic anisotropy; isotropic; Young’s modulus; shear modulus.
WITAM – 2018 https://witam2018.ahievran.edu.tr O87
Some elastic and mechanical properties of BaF2
M. Güler1*, E. Güler1 and E. Aldırmaz2
1 Hitit University, Department of Physics, Corum / TURKEY 2 Amasya University, Department of Physics, Amasya / TURKEY *Corresponding Author: [email protected]
Abstract: We present a theoretical work related with the some elastic and mechanical properties of cubic fluorite structure (β) type of BaF2 crystal. Employed shell model type interatomic potential well reproduce the typical cubic elastic constants, bulk modulus, shear modulus, young modulus, and other important elastic and mechanical parameters. For this study, our results are in satisfactory agreement with earlier experiments and better than those of numerous former theoretical data for the compared parameters of BaF2.
Keywords: BaF2; elastic constants; bulk modulus; mechanical properties.
WITAM – 2018 https://witam2018.ahievran.edu.tr O88
Evaluation of Local People’s Point of View to Usage of Solar Energy by Cluster Analysis: Kırşehir Case
Dilek Ferudun*
*Ahi Evran University, Department of Geography, Faculty of Arts and Sciences, Ahi Evran University, TR-40100 Kırşehir, Turkey [email protected]
Abstract: Today, the use of solar energy has become widespread as fossil fuels are both exhausting and their costs are rising. There are investments made in solar panels that cover very large areas for solar energy. Kırşehir is located in a position to benefit from solar energy. It also has a lot of empty land for energy fields that cover a very large area called sun fields. However, as in all other energy groups, it is important that people to have knowledge about the subject in solar energy. Knowing the importance of the subject by people might ensure to take some precautions on increasing investment and ensuring continuity in the production of energy. The aim of this study is to measure the level of consciousness of people about solar energy in Kırşehir and to determine the effect of this level on the sustainability of investments and energy use. In this study, population information, neighborhood boundaries in provincial maps were used. A sample was selected according to population information and a questionnaire was applied to this sample population. The questionnaires included questions about economic status, educational level, and whether or not they had knowledge of solar energy. Survey results were used in cluster analysis via SPSS software. Cluster similarity conditions were determined by cluster analysis. As a result of the study, there is a positive relationship between the population’s the level of consciousness on solar energy and the economic status and education level.
Key words: Solar Energy, Cluster Analysis, Consciousness, Kırşehir.
References: 1. T., Soni Madhulatha, An Overview on Clustering Methods, IOSR Journal of Engineering Apr. 2012, Vol. 2(4) pp: 719-725. 2. O., Yim , K.,T. Ramdeen, Hierarchical Cluster Analysis: Comparison of Three Linkage Measures andApplication to Psychological Data,TQMP 2015 vol. 11, DOI: 10.20982/tqmp.11.1.p008.
WITAM – 2018 https://witam2018.ahievran.edu.tr O89
Meteorological Drought Analysis Using Palmer Drought Index: City of Kırşehir Example
Dilek Ferudun*
*Ahi Evran University, Faculty of Science and Letters, Department of Geography, 40100, Kırşehir, Turkey [email protected]
Abstract: Drought is characterized mainly in three different characteristics. These are; duration, spatial distribution and severity. In addition, time interval, repetition frequency and magnitude are important. It is also named as hydrological, agricultural and meteorological according to the parameters aimed. Drought can become a catastrophic disaster that can affects human life and ecosystem adversely, and when it comes to advanced levels, it can take living organisms lives. For this reason, it should be monitored and analyzed constantly in meteorological events. Kırşehir, the subject of this study, is located in a semi-arid climate region. In other words, it can be said that it is a sensitive area in terms of drought. In the study, the temperature and rainfall data of 1983-2017 years obtained from General Directorate of Meteorology Affairs were used and meteorological drought analysis was made by using Palmer Drought Index. As a result, although it is not seen that it goes to a very prominent drought period, it is understood that the chronologically, it is entering a relatively dry time period nowadays.
Key words: Drought, Palmer Drought Index, Kırşehir, Severity
References: 1. W.C. Palmer, 1965, Meteorological drought, Weather Bureau Research Paper No. 45, US Department of Commerce, Washington. 2. N., Wells, S., Goddard, and M. J Hayes,. 2004, A Self-Calibrating Palmer Drought Severity Index, J. Clim. 17 (12): 2335–2351. 3. NIDIS. 2018, National Integrated Drought Information System, https://www.drought.gov/drought/data/category/pdsi-palmer-drought-severity-index (12.09.2018) 4. N.B., Guttman, 1998, Comparing the Palmer drought index and the standardized precipitation index, JAWRA Journal of the American Water Resources Association, John Wiley & Sons, 34 (1): 113–121.
WITAM – 2018 https://witam2018.ahievran.edu.tr O90
Campus Walking Distances, Case Study Ahi Evran University Bağbaşı Campus*
Seda Çelleka
a Department of Geology, Faculty of Engineering and Architecture, Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: Ahi Evran University Bağbaşı Campus distances were calculated in this study. The graduation thesis prepared by Kuyrukcu (2012) has been taken as reference in determining the walking distances in the study area. It is seen that at the beginning of the Bağbaşı Campus, the academic subjects were gathered as a group, and the Faculty of Economics and Administrative Sciences, Faculty of Islamic Sciences, Neşat Ertaş Fine Arts Faculty, Health and Foreign Language Higher Schools, Health Services and Social Sciences Vocational Higher Schools were positioned close to the campus entrance . Depending on the growth of the university, new units (Dormitory, Post Office, etc.) have been determined to destroy this.
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: MMF.A3.16.008).
WITAM – 2018 https://witam2018.ahievran.edu.tr O91
Campus Planning in Newly Established Universities, Case Study Kırşehir Ahi Evran University *
Seda Çelleka
a Department of Geology, Faculty of Engineering and Architecture, Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract: Ahi Evran University Bağbaşı Campus was selected as the study area. Construction work on the area continues rapidly. The university Established in 2006, Bağbaşı campus was selected as the main campus in 2008 and since that date, construction studies have continued. The only study about the campus area was prepared by Tetik in 2013. In this study, campus usage areas were determined for the next term.
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: MMF.A3.16.008).
WITAM – 2018 https://witam2018.ahievran.edu.tr O92
Chromosomal effect of cadmium (Cd) on some plant species like Phaseolus vulgaris and Cicer arietinum
Hakan Sepeta, Murat Çanlıb
aDepartment of Environmental Engineering, Faculty of Engineering and Architecture, Kırşehir Ahi Evran University, TR-40100 Kırşehir, Turkey bDepartment of Chemistry and Chemical Processing Technologies, Mucur Vocational School, Kırşehir Ahi Evran University, TR-40500 Kırşehir, Turkey
Abstract: In this study, the chromosomal effect of cadmium (Cd) on some plant species like Phaseolus vulgaris and Cicer arietinum was investigated. The reason for those chosen species is that they are commonly located around highway transportation. The seeds of those plant were exposed to several concentrations of Cd. After that, the seeds were left for seedling. The root tips of those seedlings were prepared for microscopic investigation. Any occurrences of chromosomal abnormalities were counted and analysed statistically.
References 1. A.Özdemir, B. Bozdağ, H. Sepet, Y. Parlak, O. Kocabaş, F.S. Ereeş, and C. Özdemir, Cytogenetic effects of 99technetium on meristematic cells of root tips of Vicia faba L. andstatistical comparison. Caryologia, 2015, 68 (3), 200–206. 2. C. Özdemir, F.S. Ereeş, and S. Çam, Cytogenetic Effects of Uranium on Root Tip Cells of Vicia faba L. Botanica Lithuanica, 2008, 14(3), 155-158. 3. A. Özmen, Ş. Sümer, Cytogenetic effects of kernel extracts from Melia azedarach L. Caryologia, 2004, 57 (3), 290-293. 4. H. Sepet, M. Çanlı, A. Özdemir, B. Bozdağ, and C. Özdemir, Cytogenetic effects of 48Titanium (48Ti) on meristematic cells of root tips of Lens culinaris Medik, Pakistan Journal of Botany, 2014, 46(1), 101-110.
WITAM – 2018 https://witam2018.ahievran.edu.tr O93
Chromosomal effect of lead (Pb) on some plant species like Phaseolus vulgaris and Cicer arietinum
Hakan Sepeta, Murat Çanlıb aDepartment of Environmental Engineering, Faculty of Engineering and Architecture, Kırşehir Ahi Evran University, TR-40100 Kırşehir, Turkey bDepartment of Chemistry and Chemical Processing Technologies, Mucur Vocational School, Kırşehir Ahi Evran University, TR-40500 Kırşehir, Turkey
Abstract: In this study, the chromosomal effect of lead (Pb) on some plant species like Phaseolus vulgaris and Cicer arietinum was investigated. The reason for those chosen species is that they are commonly located around highway transportation. The seeds of those plant were exposed to several concentrations of Pb. After that, the seeds were left for seedling. The root tips of those seedlings were prepared for microscopic investigation. Any occurrences of chromosomal abnormalities were counted and analysed statistically.
References 1. A.Özdemir, B. Bozdağ, H. Sepet, Y. Parlak, O. Kocabaş, F.S. Ereeş, and C. Özdemir, Cytogenetic effects of 99technetium on meristematic cells of root tips of Vicia faba L. andstatistical comparison. Caryologia, 2015, 68 (3), 200–206. 2. C. Özdemir, F.S. Ereeş, and S. Çam, Cytogenetic Effects of Uranium on Root Tip Cells of Vicia faba L. Botanica Lithuanica, 2008, 14(3), 155-158. 3. A. Özmen, Ş. Sümer, Cytogenetic effects of kernel extracts from Melia azedarach L. Caryologia, 2004, 57 (3), 290-293. 4. H. Sepet, M. Çanlı, A. Özdemir, B. Bozdağ, and C. Özdemir, Cytogenetic effects of 48Titanium (48Ti) on meristematic cells of root tips of Lens culinaris Medik, Pakistan Journal of Botany, 2014, 46(1), 101-110.
WITAM – 2018 https://witam2018.ahievran.edu.tr O94
KARYOLOGY OF CERTAIN TYPES OF FEED SAINFOIN*
Hakan Sepeta, Murat Çanlıb aDepartment of Environmental Engineering, Faculty of Engineering and Architecture, Kırşehir Ahi Evran University, TR-40100 Kırşehir, Turkey bDepartment of Chemistry and Chemical Processing Technologies, Mucur Vocational School, Kırşehir Ahi Evran University, TR-40500 Kırşehir, Turkey
Abstract: In this study, chromosome morphologies of certain types of feed sainfoin were investigated. The reason for those chosen species is that they are commonly found used for feed of farm animals. The seeds of those plant were left for seedling and their root tips are examined. The root tips of those seedlings were prepared for microscopic investigation by taking images. Any occurrences of chromosomal abnormalities were counted and analysed statistically.
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. (Project Number: MMF.A4.18.009).
References 1. Abou-El-Anain M.M. 2002. Chromosomal criteria and their phylogenetic implications in the genus Onobrychis Mill. Sect. lophobrychis (Leguminoseae), with special reference to Egyptian species. Bot. J. Linn. Soc. 139: 409–414. 2. Aktoklu E. 1995.T¨urkiye’de yeti，sen Onobrychis Miller. (Fabaceae) türlerinin revizyonu. Doktora Tezi. İnönü ¨Üniversitesi, Malatya. 3. Aktoklu E. 2001. The two varieties and a new record in Onobrychis from Turkey. Tr. J. Bot. 25: 359–363. 4. Avcı S., Cocu S., Sancak C. & Ozcan S. 2010. Heliobrychis seksiyonuna ait bazı korunga (Onobrychis sp.) türleri üzerinde morfolojik araştırmalar. Tarla Bitkileri Merkez Araştırma Enstitüsü Dergisi 19(1–2): 11–16.
WITAM – 2018 https://witam2018.ahievran.edu.tr O95
The Structural, Electronic and Mechanical Properties of Ga3BN4: an Ab- initio Study
Mustafa ÖZDURAN1, Ahmet İYİGÖR2, Nihat ARIKAN3
1 Department of Physics, Faculty of Art and Science, Ahi Evran University, 40200 Kırşehir, Turkey 2Central Researches and Practice Laboratory (AHİLAB), Ahi Evran University, 40200 Kırşehir, Turkey 3Department of Mathematics and Science Education, Education Faculty, Ahi Evran University, 40200 Kırşehir, Turkey
Abstract: The structural, electronic and mechanical properties of Ga3BN4 in the cubic phase were systematically investigated by means of the density functional theory. The calculations of the total energies were performed with the Quantum ESPRESSO (QE). The computed lattice constants and bulk modulus are well in accordance with the literature. The electronic band structure of Ga3BN4 compound has been calculated and compared in detail with available data. From the results obtained, it is seen that this material is a semiconductor as a 2.365 eV. The elastic constants also have calculated using by volume conserving technique.
WITAM – 2018 https://witam2018.ahievran.edu.tr O96
The Investigations Structural, Electronic and Mechanical Properties Ge3B Compound
Mustafa ÖZDURAN1, Selgin AL1, Nihat ARIKAN2
1 Department of Physics, Faculty of Art and Science, Ahi Evran University, 40200 Kırşehir, Turkey 2 Department of Mathematics and Science Education, Education Faculty, Ahi Evran University, 40200 Kırşehir, Turkey
Abstract: The structural, electronic and mechanical properties of Ge3B were studied using first-principles calculations. The calculations of the total energies were performed with Density Functional Theory. Publicly available pseudopotentials were used for Ge3B including ultrasoft Ge and B pseudopotentials created by the Rappe group. The results of lattice constants and bulk modulus are good agreement with in available data. The band structure of the Ge3B compound is calculated using the ab initio pseudopotential method. Our calculate band structure of Ge3B compound has a metallic nature. The elastic constants of this compound is calculated as mechanical properties.
WITAM – 2018 https://witam2018.ahievran.edu.tr O97
Optimization Applications of Voltage Stability in Power Systems by Meta- Heuristic Methods
Salih Ermisa, Ramazan Bayindirb, Mehmet Yesilbudakc
aAhi Evran University, Vocational College of Technical Sciences, Department of Electronics and Automation, 40100, Kirsehir, Turkey. bGazi University, Faculty of Technology, Department of Electrical and Electronics Engineering, 06500, Ankara, Turkey. cNevsehir Haci Bektas Veli University, Faculty of Engineering and Architecture, Department of Electrical and Electronics Engineering, 50300, Nevsehir, Turkey. [email protected] , [email protected], [email protected]
Abstract: Voltage stability in power systems is one of the most important issues that must be studied in order to provide efficient, high quality and uninterrupted energy. Voltage stability can be defined as the ability to return the voltage value of all the buses to normal operating conditions as a result of any effect on power systems (line interruption, overload, generator fault, etc.). In this work, meta-heuristic optimization algorithms are used to provide voltage stability in power systems. In power systems, it is ensured that the active power losses are minimized to obtain the nearest zero value of the voltage deviation value. Particle swarm optimization (PSO), gravity search algorithm (GSA) and teaching-learning based optimization (TLBO) algorithms have been implemented in the IEEE 14-bus power system. Here, various load increments, scenarios such as line disruptions were created, and before and after the connection of the reactive power compensators (RPC) to the load buses, the optimization studies were carried out. In the study, all the optimization algorithms gave positive results and the best optimization was determined with the TLBO algorithm.
References 1. IEEE/CIGRE Joint Task Force on Stability Terms and Definitions. (2004). Definition and Classification of Power System Stability. IEEE Transactions. on Power Systems, 19(3), 1387-1401. 2. Kundur, P. (1994). Power System Stability and Control. New York: McGraw- Hill, 969- 1022. 3. Kundur, P., Paserba, J., Ajjarapu, V., Andersson, G., Bose, A., Canizares, C., Hatziargyriou, N., Hill, D., Stankovic, A., Taylor, C., Cutsem, R. and Vittal, V. (2004). Definition and Classification of Power System Stability. IEEE Transaction on Power Systems, 19(2), 1387-1401. 4. Tom, T., Scaria, R. (2013). Active and Reactive Power Compensation in Distribution System Based on Biogeography Based Optimization Technique. 2013 IEEE Int. Conference on Control Communication and Computing (ICCC), 216-220.
WITAM – 2018 https://witam2018.ahievran.edu.tr O98
Calculation of Carrier Density and probability density calculations of heterostructures*
Beyza SARIKAVAK LİŞESİVDİNa
aGazi University Science Faculty Physics Department Ankara, Turkey
Abstract: In this study seven ultra thin barrier heterostructures investigated. How effects their different layer thicknesses for 2 Dimensions Electron Gasses (DEG) of the samples. Carrier densities and probability density were calculated by different methods. In this research we try to see how to change 2 DEG in triangular quantum well according to layer thicknesses.
Figure 1. Shematic diagram of heterostructure and 2DEG.
* This work was supported by the TUBITAK. (Project Number: 114F508.).
Referances 1. Ostermaier, C., Pozzovivo, G., Carlin, J.F., Basnar, B., Schrenk, W., Douvry, Y., Gaquiere, C., DeJaeger, J.C., Čičo, K., Froehlich, K. and Gonschorek, M., 2009. Ultrathin InAlN/AlN barrier HEMT with high performance in normally off operation. Electron Device Letters, IEEE, 30(10), pp.1030-1032. 2. Singh, J., 1992. Physics of Semiconductors and Their Heterostructures, McGraw-Hill, New York, p. 734.
WITAM – 2018 https://witam2018.ahievran.edu.tr O99
HR-XRD Characterizations of Ultra Thin Barrier HEMT Structures*
Beyza SARIKAVAK LİŞESİVDİNa
aGazi University Science Faculty Physics Department Ankara, Turkey
Abstract: For 6 different type of structure strain calculations were done. For these structures canal temperature were calculated. For the samples w- 2θ measurements were done. (002) and (102) measurements were done.Edge, screw and total dislocation densities were calculated. We decide after all these measurements which sample is better.
Figure 1. w-2θ measurements of the samples.
* This work was supported by the TUBITAK. (Project Number: 114F508.).
References 1. Jalan, V. M. U.S. Patent 4,202,934, 1980. 2. Landsman, D. A,; Luczak, F. J. U.S. Patent 4,316,944, 1982. 3. Srinivasan, S.; Mukerjee, S.; Velev, 0. A,; Appleby, A. J. Annual Report No. 2, NASA- Johnson Space Center, Grant NAG 9-533, August 1992.
WITAM – 2018 https://witam2018.ahievran.edu.tr O100
Bandwidth-enhanced polarization independent metamaterial absorber with Z-gap resonators
Fulya Bağcı, Barış Akaoğlu
Department of Physics Engineering, Faculty of Engineering, Ankara University, TR-06100 Ankara, Turkey
Abstract: During the last decade, a great amount of interest has been devoted to metamaterials due to their interesting electromagnetic properties that are not encountered in natural materials [1]. Metamaterials have found many applications in different engineering fields, ranging from sub- diffraction limited optical imaging to wireless power transfer [2,3]. Among different applications, absorbers constitute one of the major applications of metamaterials. In this study, a wide band, polarization independent metamaterial absorber is designed by using a supercell array with two different Z-gap resonators on a copper-backed 1.575 mm-thick Rogers RT-5880 substrate. The simulations are realized by using a finite integration based full-wave electromagnetic solver, CST Microwave Studio. It is reported that Z-gap resonators are a kind of electric-inductive-capacitive resonators which provide inductance due to the Z-shaped metallic stripe and capacitance due to the gap in the middle of the slanted part of the Z-shaped stripe [4]. In this study, the designed first metamaterial with Z-gap resonators has a polarization independent resonance at 8.65 GHz with 0.42 GHz FWHM bandwidth, whereas the second metamaterial exhibits polarization independent absorption at 9.66 GHz with 0.41 GHz FWHM bandwidth. The two resonators are arranged in a supercell configuration with C4 symmetry so that the bandwidth of the absorber is enhanced more than 50% for the two orthogonal polarizations. Electric field and surface current distributions are analysed to explain the absorption phenomena. The bandwidth-enhanced metamaterial absorber has an absorption ratio of 98% and maintains its superior absorption characteristics up to 45° angle of incidence for the TE and TM polarizations.
Figure 1. Absorption spectra for different incidence angles under (a) TE and (b) TM polarization.
References 1. D. R. Smith, W. J. Padilla, D. C. Vier, S. C. Nemat-Nasser, S. Schultz, Phys. Rev. Lett., 2000, 84, 4184. 2. N. Fang, H. Lee, C. Sun, X. Zhang, Science, 2005, 308(5721), 534–537. 3. B. Wang, K.H. Teo, T. Nishino, W. Yerazunis, J. Barnwell, J. Zhang, Appl. Phys. Lett., 2011, 98, 254101. 4. A. Dhouibi, S.N. Burokur, A. De Lustrac, A. Priou, IOP Conf. Ser. Mater. Sci. Eng, 2013, 44 (1), 012011.
WITAM – 2018 https://witam2018.ahievran.edu.tr O101
Tunable electromagnetic induced transparency with microstrip coupled split-ring resonator*
Fulya Bağcı, Barış Akaoğlu
Department of Physics Engineering, Ankara University, TR-06100 Ankara, Turkey
Abstract: Metamaterials, as subwavelength periodic metallic inclusions in a host dielectric media, are very convenient structures to mimic electromagnetically induced transparency (EIT) phenomenon in classical systems [1]. EIT enables reduction in the group velocity of electromagnetic waves. EIT-like metamaterials host two kind of modes, one of which is a radiative mode coupled to free space propagating waves. The other mode is dark mode which can be excited indirectly through coupling with the radiative mode. The tunability property of EIT-like effect in metamaterials holds a key issue in the design of dynamically controllable slow light devices [2]. The investigated structure in this study consists of an open-ended stub vertically connected to a 50 Ω microstrip line, which serves as the radiative mode resonator, and a capacitor loaded split ring resonator serving as the dark mode resonator. The resonators lie on top of a one-side copper clad Rogers RT/duroid 5880 substrate (Fig.1a). The relative permittivity and thickness of the substrate are 2.1 and 1.575 mm, respectively. Numerical calculations are carried out with a 3D commercial electromagnetic solver, CST Microwave Studio. The peak frequency and full- width at half-maximum bandwidth of the EIT-like band decrease as the capacitance is increased to 2 pF, while keeping the peak transmission ratio almost constant. Further increase of capacitance has less effect on EIT-like properties. Electric and magnetic field distributions at maximum and minimum points of the EIT-like band are analysed to provide a physical insight. According to the numerical results the microstrip system can be fabricated with varactor diodes instead of capacitors and EIT-like effect can be tuned by voltage. Such EIT-like microstrip systems are of great importance for tunable slow-wave filters.
Figure 1(a). Microstrip based metamaterial and (b) its transmission spectra as a function of capacitance.
* This work is supported by the The Scientific and Technological Research Council of Turkey (TUBITAK). (Project Number: 117E504).
References 1. F. Bagci, B. Akaoglu, J. Appl. Phys., 2018, 123, 173101. 2. T. Nakanishi, T. Otani, Y. Tamayama, M. Kitano, Phys. Rev. B, 2013, 87, 161110.
WITAM – 2018 https://witam2018.ahievran.edu.tr O102
The evaluation of spheroid formation of 3D cell model culture in Cisplatin (Cis), 5-Fluorouracil(5-Fu) and Gemcitabine(Gem) resistant triple negative breast cancer
Fatma Kübra Ataa, Serap Yalçın b*
aDepartment of Genetic and Bioengineering, Kırsehir Ahi Evran University, TR-40100 Kırşehir,Turkey bDepartment of Molecular Biology and Genetics, Kırsehir Ahi Evran University,TR-40100 Kırsehir, Turkey *[email protected]
Abstract: 2D cell cultures have been commonly used in medical research but they have not the natural cell environment1. This cell cultures has been slow to overcome of multidrug resistance (MDR) in cancer therapy. The three-dimensional (3D) cultures of these cell lines especially exhibited differences including cell proliferation(IC50), cellular aggregate formation, and expression of genes2. In this study, 3D culture of Cis, 5-Fu and Gem resistant triple negative breast cancer cell lines was developed and evaluated spheroid formation properties of 3D model cell culture. Cell lines were multiplied globally using the three-dimensional hanging drop method. Cis, Fu and Gemcitabine-resistant MDA-MB-231 cells were observed to begin to disintegrate in three- dimensional clustered structure at 72 hours. The cultures of the parental cell line MDA-MB- 231 served as controls. After adding the drugs in different amounts we observed a clear and well-differentiated spheroid formation for 24 h. In addition, Cis and Fu resistance 3D culture cells retained the spheroid form for 48h but not for Gem resistance 3D cells spheroids. At the end of the 72h, Cis and 5-Fu resistant 3D cells began to lose their spheroidal forms and the Gem resistant 3D cells completely disintegrated. According to the results, we found that cells with high resistance retain their spheroid form for a long time. This results might play an important role to evaluate the efficacy of anticancer drugs, explore mechanisms of MDR in 3D cultures.
Key words: Drug resistance, 3D cell culture human model, spheroid formation, breast cancer
References 1. Kapałczyńska M, Kolenda T, Przybyła W, Zajączkowska M, Teresiak A, Filas V, Ibbs M, Bliźniak R, Łuczewski Ł, Lamperska K. Arch Med Sci. (2018)14(4):910-919. 2. Souza AG, Silva IBB, Campos-Fernandez E, Barcelos LS, Souza JB, Marangoni K, Goulart LR, Alonso-Goulart V. Curr Pharm Des. (2018)24(15):1689-1694.
WITAM – 2018 https://witam2018.ahievran.edu.tr O103
Molecular docking of Anonaine metabolite of Annona muricata Linn on human topoisomerase II alpha
Fatma Kübra Ataa, Serap Yalçınb*, Fahriye Ercanc
a Department of Genetics and Bioengineering, Kırşehir Ahi Evran University, TR-40100 Kırsehir, Turkey bDepartment of Molecular Biology and Genetics, Kırşehir Ahi Evran University, TR-40100 Kırsehir, Turkey cDepartment of Plant Production, Kırşehir Ahi Evran University, TR-40100 Kırsehir, Turkey *[email protected]
Abstract: Annona muricata Linn, known as graviola, soursop, is a plant of the tropical regions. Annona muricata has various biological activities including anticancer activity, diabetes, peptic ulcers, and mental disorders1. The beneficial potential of Annona muricata has already been recognized, however the interaction with proteins is unknown yet. The present work describes the molecular interaction of Anonaine metabolite of Annona muricata with topoisomerase II alpha, using an molecular docking analysis softwares, Autodock Vina and VMD2,3. The 3D molecular structure of Anonaine and Etoposide were retrieved from chemical databases namely PubChem. The crystal structure of topoisomerase II alpha were retrieved from RCSB Protein Data Bank. The results were compared between Anonaine and Etoposide (anti-cancer drug). The docking results calculated by the Vina for Anonaine- topoisomerase II alpha, and Etoposide- topoisomerase II alpha complexes were -8.3 kcal/mol, -11.2 kcal/mol, respectively. Results displayed that Anonaine showed a high affinity towards topoisomerase II alpha thus it can be used a potential inhibitor of topoisomerase II alpha and a novel and natural chemotherapy molecule.
Keywords: Annona muricata, Anonaine, molecular docking, topoisomerase II alpha.
References 1. Dai Y, Hogan S, Schmelz EM et al. Nutr Cancer (2011)63:795–801. 2. Humphrey, W., A. Dalke, and K. Schulten. J. Mol. Graph.(1996) 14:33–38, 27–38. 3. Trott, O. and A.J. Olson. Journal of Computational Chemistry (2010) 31(2): 455-461.
WITAM – 2018 https://witam2018.ahievran.edu.tr O104
Associations of Between IL-6 Gene Variation and Oral Squamous Cell Carcinoma (OSCC)
Ayse Feyda Nursala, Serbulent Yigitb, Akin Tekcanc, Özge Gümüşayd
aHitit University, Faculty of Medicine, Department of Medical Genetic, Çorum, Turkey, bGaziosmanpasa University, Faculty of Medicine, Department of Medical Biology, Tokat, Turkey cAhi Evran University, Faculty of Medicine, Department of Medical Biology, Kirsehir, Turkey, dGaziosmanpasa University, Faculty of Medicine, Department of Medical Oncology, Tokat, Turkey
Abstract: Functional DNA polymorphisms affecting gene expression some cytokines have been associated with increased risk for the development of oral squamous cell carcinoma (OSCC). The present study investigated the possible association of the Interleukin 6 (IL-6) variants with risk for OSCC in a Turkish cohort. This prospective, association study included 42 patients with OSCC and 110 matched healthy controls. Three variants [-174G/C (rs1800795), -572G/C (rs1800796) and -597G/A (rs1800797)] in the IL-6 promoter region were analysed by PCR- RFLP technique. There were significant differences in the genotype and allele frequencies of the IL-6 -174G/C gene variants between OSCC patients and controls. IL-6-174 G/G and C/C genotypes were lower percentage in patients than controls while G/C genotype was higher in patients compared to control group (p = 0.016, OR:0.653, 95%CI:0.38-1.11). The distribution of genotype and allele frequencies of IL-6 gene -572G/C and -597G/A variants were not statistically different between OSCC patients and control group. This study is the first to investigate IL-6 variants to risk for developing OSCC in a Turkish cohort. Our results suggest IL-6-174G/ variant might play a role in developing OSCC. Further well-designed, large scale studies are required to confirm this conclusion.
References 1. El-Mallawany NK, Mehta PS, Kamiyango W, Villiera J, Peckham-Gregory EC, Kampani C, Krysiak R, Sanders MK, Caro-Vegas C, Eason AB, Ahmed S, Schutze GE, Martin SC, Kazembe PN, Scheurer ME, Dittmer DP. KSHV Viral Load and Interleukin- 6 in HIV-Associated Pediatric Kaposi Sarcoma-Exploring the Role of Lytic Activation in Driving the Unique Clinical Features Seen in Endemic Regions. Int J Cancer. 2018 Sep 11. 2. Hsu HJ, Yang YH, Shieh TY, Chen CH, Kao YH, Yang CF, Ko EC. Role of cytokine gene (interferon-γ, transforming growth factor-β1, tumor necrosis factor-α, interleukin- 6, and interleukin-10) polymorphisms in the risk of oral precancerous lesions in Taiwanese. Kaohsiung J Med Sci. 2014 Nov;30(11):551-8.
WITAM – 2018 https://witam2018.ahievran.edu.tr O105
Analysis of Interleukin-1 Receptor Antagonist VNTR variant in Recurrent Aphthous Stomatitis
Akin Tekcana, Ayse Feyda Nursalb, Serbulent Yigitc, Mehmet Kemal Tümerd
aAhi Evran University, Faculty of Medicine, Department of Medical Biology, Kirsehir, Turkey, bHitit University, Faculty of Medicine, Department of Medical Genetic, Çorum, Turkey, cGaziosmanpasa University, Faculty of Medicine, Department of Medical Biology, Tokat, Turkey, dGaziosmanpasa University, Faculty of Dentistry, Department of Maxillofacial Surgery, Tokat, Turkey,
Abstract: Recurrent aphthous stomatitis (RAS) is one of common oral inflammatory diseases. Immune system and dysfunctional cytokine cascade were held responsible in outbreaks of RAS. The aim of the this study was to determine the possible association between interleukin-1 receptor antagonist (IL-1Ra) gene variable number tandem repeat (VNTR) variant and susceptibility to RAS in Turkish population. The IL-1Ra VNTR variant was evaluated in 169 RAS patients and 171 healthy control by the polymerase chain reaction (PCR) method. The mean age of the RAS patients was 25.83±11.97 years. There was not any significant difference in IL-Ra VNTR variant genotype and allele distributions between the patients and the control group. This is the first study to investigate relationship between RAS and IL-1Ra VNTR variant in Turkish population. Our data suggest that IL-1Ra VNTR variant may not be associated with the risk of RAS in a sample of Turkish population. However, larger studies with different ethnicities are needed to find out the impact of IL-1Ra VNTR variant on risk of developing RAS.
References 1. Field EA, Allan RB. Review article: oral ulceration aetiopathogenesis, clinical diagnosis and management in the gastrointestinal clinic. Aliment Pharmacol Ther 2003; 18: 949– 962. 2. 17. Kalkan G, Yigit S, Karakus N, Baş Y, Seçkin HY. Association between interleukin 4 gene intron 3 VNTR polymorphism and recurrent aphthous stomatitis in a cohort of Turkish patients. Gene 2013; 527(1): 207-10. 3. 21. Mohammadoo-Khorasani M, Salimi S, Tabatabai E, Sanduoghi M, Zakeri Z. Association of Interleukin-1 Receptor Antagonist Gene 86bp VNTR Polymorphism with Systemic Lupus Erythematosus in South East of Iran. Zahedan J 2014; 16 (Res Med Sci 12): 51-54.
WITAM – 2018 https://witam2018.ahievran.edu.tr O106
Effect of IL-6 rs1800795 and rs1800796 Variants on Susceptibility to Knee Osteoarthritis in Turkish Population
Serbulent Yigit1, Akin Tekcan2, Ayse Feyda Nursal3, Ahmet Inanir4
1Gaziosmanpasa University, Faculty of Medicine, Department of Medical Biology, Tokat, Turkey, 2Ahi Evran University, Faculty of Medicine, Department of Medical Biology, Kirsehir, Turkey, 3Hitit University, Faculty of Medicine, Department of Medical Genetic, Çorum, Turkey, 4Gaziosmanpasa University, Faculty of Medicine, Department of Physical Medicine and Rehabilitation, Tokat, Turkey
Abstract: Osteoarthritis (OA) is a complex disorder characterized by degenerative articular cartilage in which inflammatory mechanisms play a major role in the pathogenesis. Our purpose in this study was to evaluate the association of interleukin-6 (IL-6) gene -174G/C (rs1800795) and - 572G/C (rs1800796) variants with the susceptibility to knee OA. One hundred and fifty patients with knee OA (44 males, 106 females; mean age: 58.30±11.38) and 150 healthy individuals (52 males, 113 females; mean age: 44.38±13.78) were enrolled in the study. Genotypes and allele frequencies of two groups were determined using restriction fragment length polymorphism analysis of polymerase chain reaction (PCR-RFLP) products. The IL-6 -174G/C genotype frequencies in the studied population were as follows: GG, GC, and CC in the controls were 35%, 47.3% and 17.3 % and in the patients with OA were 56%, 30%, and 14%, respectively. There was statistically significant difference in the genotype and allele frequencies of the IL-6 -174G/C variant between patients with OA and control groups (p=0.001, p=0.002, respectively). GG genotype and G allele were more prevalent in patients with OA. It was no found relationship that genotype and allele frequencies of IL-6 -572G/C variant and OA. GG- GG combined genotype of -174G/C and -572G/C loci was significantly higher in OA patients (p=0.00).Our study suggests that there was strong association between the IL-6 -174G/C variant and OA in the Turkish population. Further studies on populations of different ethnic background are necessary to prove the association of IL-6 variants with OA.
References 1. Yigit S, Inanir A, Tekcan A, Tural E, Ozturk GT, Kismali G, Karakus N. Significant association of interleukin-4 gene intron 3 VNTR polymorphism with susceptibility to knee osteoarthritis. Gene 2014; 537: 6–9. 2. Lv C, Li Y, Xu J, Cao H, Li X, Ma B, Ning P, Wang Y, Wang M, Zhu S, Ge Y, Huang S, Jin Y. Association of SPP1 promoter variants with hip osteoarthritis susceptibility in Chinese population. Gene 2015; 564(1): 9-13.
WITAM – 2018 https://witam2018.ahievran.edu.tr O107
Determination of Trace Copper in Some Food and Biological Samples After Sepration and Preconcentration Procedure
a b Cigdem Er , Harun Ciftci
aMucur Vocational Training School, Kirsehir Ahi Evran University, TR-40100 Kirsehir, TURKEY bDepartment of Biochemistry, Faculty of Medicine, Kirsehir Ahi Evran University, TR-40100 Kirsehir, TURKEY [email protected] Abstract: Copper is one of the most important heavy metals that is broadly used in industrial applications. It is also found as a residual contaminant in agricultural products. Based on its wide spread applications, Cu(II) can be leached out into the environment from several sources [1]. Metal ion contaminants may present a potential hazard for human health if exposure exceeds tolerable limits. Therefore, national and international regulations, such as standards and directives on quality of drinking water, food, etc. are limiting the maximum permissible levels of toxic metals in these materials [2-3]
In the present work, we developed a separation and preconcentration method for copper ions from some food and biological samples using Activated Carbon from Grape Stalk; (ACGS) [4]. The experimental parameters that affected the extraction efficiency of the method such as pH, flow rate and volume of the sample solution, concentration of eluent, amount of adsorbent, and effect of common matrix ions were investigated and optimized. The adsorbed Cu ions on ACGS was eluted with 6 mL of 2 mol L-1 HCI solutions. The optimum pH value for quantitative sorption of Cu ions was found 7.5. Metal analyses were performed by the High Resolution- Continuum Source Flame Atomic Absorption Spectrometry (HR CS-FAAS). Developed method was successfully applied to some food and biological samples for determination of copper ions.
References 1. M. Rohani Moghadam, S. M. Poorakbarian Jahromi, and A. Darehkordi, Food Chemistry, 2016, 192, 424–431. 2. WHO, Guidelines for Drinking Water Quality, Volume 1. Recommendation, (World Health Organization, 2008, Geneva. 3. H., Ciftci, C., Er, O. Yalcinkaya, M.M. Temuz and A. Rehber Turker, International Journal of Environmental Analytical Chemistry, 2014, 94(6), 579-593. 4. I. Ozdemir, M. Sahin, R. Orhan, M. Erdem; Preparation and characterization of activated carbon from grape stalk by zinc chloride activation, Fuel Processing Technology, 2014, 125, 200–206
WITAM – 2018 https://witam2018.ahievran.edu.tr O108
Determination of Lithium from Water Samples After Separation/Preconcentration Using K-Birnessite with Layer-Structure Material Form (KBRLSM)
Harun Ciftcia, Cigdem Erb
aDepartment of Biochemistry, Faculty of Medicine, Kirsehir Ahi Evran University, TR-40100 Kirsehir, TURKEY bMucur Vocational Training School, Kirsehir Ahi Evran University, TR-40100 Kirsehir, TURKEY [email protected]
Abstract: Lithium and its compounds have been used many field of science and technology such as heat- resistant glass ,high strength-to-weight alloys used in aircraft, lithium-ion batteries, pyrotechnics, organic and polymer chemistry and neutron absorber [1]. Therefore, the elimination and determination of Li ions from food, enviromental by using removal and separation techniques are important to protect public health [2].
Layer-structure materials have attracted considerable interest for the removel, separation and preconcentration of trace metals in analytical and environmental chemistry. In the present work, we have developed a separation and preconcentration method for lithium ions from water samples using K-birnessite with Layer-structure material (KBRLSM) form. The experimental parameters that affected the extraction efficiency of the method such as pH, flow rate and volume of the sample solution, concentration of eluent, amount of adsorbent, effect of common matrix ions and capacity of adsorbent were investigated and optimized. The adsorbed Li ions on KBRLSM were eluted with 5 mL of 1 mol L-1 HCl solutions and their concentrations were determined by high-resolution continuum source flame atomic absorption spectrometry (HR- CS FAAS). The adsorption isotherm studies indicate that the adsorption of Li ions follows both the Langmuir and Freundlich isotherms. The Langmuir monolayer adsorption capacities(qmax) -1 - were estimated as 2.77 mg g . A constant of the energy (KL) for Li was calculated as 0.35 L g 1. The optimum pH value for quantitative sorption of Li ions was found between 5.0 and 7.0. The developed method was successfully applied to some water samples.
References 1. United States Geological Survey, 2011, Mineral Commodity Summaries, 94. 2. A.R.Türker, 2012, Sep. Purification Rev. 41(3), 169-206.
WITAM – 2018 https://witam2018.ahievran.edu.tr O109
MODIFICATION OF GROUNDNUT OIL VIA DIENOPHILES
Gediz Uğuz1, Mehmet Çağlayan2, Erdal Karadurmuş2, Satılmış Basan2
1Ondokuz Mayıs Univesity, Chemical Engineering Department, Samsun, Türkiye 2Hitit University, Chemical Engineering Department, Çorum, Türkiye
Abstract: In recent years, research has been accelerated to develop more environmentally friendly paint systems [1,2]. Seed oil based materials are alternatively selected for this. Seed oils are separated into different categories, among which are oils that dry, semi-dry and dry according to the number of unsaturated bonds in the fatty acid chain. The high number of unsaturated bonds in fatty acids makes it easier to form films when fatty acids come into contact with the atmosphere. Alkides used in paint production contain seed oils as reactive diluents in certain ratios [3-6]. In this study, groundnut oil, used as seed oil, was modified with Diels - Alder reactions with a dienophile species, methacryloxypropyl trimethoxyline (MAS), prior to incorporation into alkyd systems. The reaction takes place between a conjugated diene and dienophile. In the Diels-Alder reaction, 4 π diene and 2 π electrons are found in dienophile. As the resultant product is in a ring structure, the Diels-Alder reaction is called a cyclic addition reaction. The Diels alder reaction takes place as a result of the oligomerization of the alkyd or oils in the inert atmosphere for a long time. Diels Alder reactions can also be used to modify drying oils. In this case, the dienes may react with dienophiles. The aim of this modification process is to observe whether the reaction of the ground oil containing dien group with methaniloxypropyl trimethoxylan (MAS), a dienophile species, results in the formation of end-loop structures, and the availability of the new reactive diluent in the production of dye by Fourier Transfer Infrared Spectroscopy (FT-IR), Nuclear Magnetic Resonance (C-NMR, H-NMR). As a result of FT-IR and NMR studies, ring structures are formed and it is predicted that these products can be used in the production of paint by adding certain proportions into alkyd resin.
Keywords: Alkyd system, Diels – Alder, Dye, Reactive diluents, Seed oil.
References 1. Swaraj, P., 1996. Suface Coatings Science and Technology 2nd ed. John Wiley and Sons, New York. 2. Jones, F.N., 1996. Toward solventless liquid coatings,Jounal of Coatings Technology, 68(852)25-36. 3. Muizehelt, W.J. et al., 1998. Oxidative crosslinking of alkyd resins studied with mass spectrometry and NMR using model compounds. Jounal of Coatings Technology, 70(876)83. 4. Teng, G. et al., 2003.Spectroscopic investigation of the blowing process of soyabean oil. Surface Coating International Part B, Coating Transactions 86 (B3)221-223. 5. Martyak, N.M., Alford, R., Picker, D., Dowling, C., 2005. Controlled oxidative curing of tung oil. Jounal of Coatings Technology: Coatings Technology,36. 6. Mallegol, J. et.al., 2001. Thermal (DSC) and chemical (iodometric titration ) methods for peroxides measurements in order to monitor drying extend of lkyd reins. Progress in Organic Coatings 41 (1-3) 171-176.
WITAM – 2018 https://witam2018.ahievran.edu.tr O110
In vitro cytotoxic evaluation on cancer cell lines and spectroscopic analysis of methyl-5-bromo-2-chloropyridine-3-carboxylate molecule by DFT
aZühre Çalışır, bAhmet Ataç, cSerap Yalçın Azarkan, aMustafa Kurt
aDepartment of Physics, Kırşehir Ahi Evran University, TR-40100, Kırsehir, Turkey bDepartment of Physics, Manisa Celal Bayar University, TR-45140, Manisa, Turkey cDepartment of MolecularBiologyand Genetics, Faculty of Art andSciences, Kırşehir Ahi Evran University,TR-40100 Kırsehir, Turkey
Abstract: Nicotinate is a very important molecule which has attracted much attention in terms of its wide range of applications. Especially the developments of the areas of the starting materials, reaction technology and the working-up to the final product are examined [1]. Methyl-5-bromo- 2-chloropyridine-3-carboxylate (M5B2C3C) molecule is also called Methyl 5-bromo-2 chloronicotinate. In this study the calculations related to spectroscopic and geometric properties of the title molecule were performed by B3LYP with 6-311++G (d,p) basis set. The cytotoxic effects of M5B2C3C on HeLa and MDA-MB-231 cells were evaluated by means of the Cell Proliferation Kit (XTT). In accordance with the operating instructions, XTT reagent was added after the cells were exposed to M5B2C3C, for 48 h. We considered cell viability as % 100 in the control group. The amount of formazan was found to be 496 nm with the aid of a microplate reader. IC50 values of M5B2C3C molecule was found 0,03M and 0,021M for Hela and MDA- MB-231 cancer cells, respectively. These results show that the M5B2C3C molecule has an effect on the metastatic and proliferative properties of cancer cells.
* This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. Project Number: FEF.A4.17.011
References 1. R. Chuck, Applied Catalysis A: General 280 (2005) 75–82.
WITAM – 2018 https://witam2018.ahievran.edu.tr O111
Spectroscopic analysis and study of in vitro cytotoxicity of 4-chlorophenylboronic acid in Human Cervical (HeLa) cell line
aZühre Çalışır, bSerap Yalçın Azarkan, aMustafa Kurt
aDepartment of Physics, KırşehirAhiEvran University, TR-40100, Kırsehir, Turkey bDepartment of Molecular Biology and Genetics, Facultyof Art andSciences, KırşehirAhiEvran University, TR-40100 Kırsehir, Turkey
Abstract: Boronic acid ligands have been used in different areas, such as biological, phar-maceutical, industrial, and various other applications. There are a lot of boronic acid related cancer researches in the literature. This molecule aroused interest of researchers. Boronic acid derivatives used in anticancer therapy both as boron neutron capture therapy (BNCT) and chemotherapeutic agents. Our study focused on a cytotoxic effects of 4-chlorophenylboronic molecule on HeLa cells. The cell viability of control groups was considered 100%. IC50 values of 4-ClPBA molecule was found 8,5 μM. In the other part of our work we investigated experimental and theoretical vibrational spectra of 4-ClPBA molecule. According to obtained results, 4-ClPBA may have potantial to be developed as a novel therapeutic agent against cancer.
*This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. Project Number: FEF.A4.18.013
WITAM – 2018 https://witam2018.ahievran.edu.tr O112
Structural phase transition and electronic properties of CdSe under high pressure
C. KÜRKÇÜa, Z. MERDANb and H. ÖZTÜRKc
aDepartment of Electronics and Automation, Kırşehir Ahi Evran University, TR-40100, Kırşehir, Turkey bDepartment of Physics, Faculty of Science, Gazi University, TR-06500, Ankara, Turkey cDepartment of Physics, Faculty of Art and Science, Ahi Evran University, TR-40100, Kırşehir, Turkey
Abstract: Structural and electronic properties of CdSe in the wurtzite (WZ) and rock salt (RS) phases were studied theoretically via the first-principles study using the density functional theory and the local density approximation (LDA) under high hydrostatic pressure up to 60 GPa and in order to apply pressure to the system, we used the conjugate gradient method. Phase transition from hexagonal WZ-type structure with space group P63mc to cubic RS-type structure with space group Fm3̅m was obtained at 5 GPa. This phase transition is also analyzed from the total energy and enthalpy calculations. Moreover, the electronic band structure of the P63mc and Fm3̅m phases of CdSe have been calculated.
WITAM – 2018 https://witam2018.ahievran.edu.tr O113
The investigation of structural and electronic properties of CdS via local density approximation
C. KÜRKÇÜa, Z. MERDANb and H. ÖZTÜRKc
aDepartment of Electronics and Automation, Kırşehir Ahi Evran University, TR-40100, Kırşehir, Turkey bDepartment of Physics, Faculty of Science, Gazi University, TR-06500, Ankara, Turkey cDepartment of Physics, Faculty of Art and Science, Ahi Evran University, TR-40100, Kırşehir, Turkey
Abstract: The structural and electronic properties of CdS were studied using the density functional theory with the local density approximation (LDA) under high hydrostatic pressure. In order to apply pressure to the system, we used the conjugate gradient method. CdS crystallizes in the wurtzite (WZ) structure with space group P63mc at ambient conditions. This material undergoes a structural phase transformation from this P63mc phase to cubic NaCl structure with space group Fm3̅m at 10 GPa. This phase transition is also studied by enthalpy and total energy calculations. Moreover, the electronic band structure of the P63mc and Fm3̅m phases of CdS have been calculated.
WITAM – 2018 https://witam2018.ahievran.edu.tr O114
The Structural Properties of Some Mercury Chalcogenides under high pressure
C. KÜRKÇÜa, Z. MERDANb and H. ÖZTÜRKc
aDepartment of Electronics and Automation, Kırşehir Ahi Evran University, TR-40100, Kırşehir, Turkey bDepartment of Physics, Faculty of Science, Gazi University, TR-06500, Ankara, Turkey cDepartment of Physics, Faculty of Art and Science, Ahi Evran University, TR-40100, Kırşehir, Turkey
Abstract: In this work, the crystal structure of the HgS, one of the mercury chalcogenides, was studied under high hydrostatic pressure using ab initio calculations. Pressure-volume relationships and structural transitions in HgS were investigated using Siesta method. A first-order transition from the zinc-blende structure with space group 퐹4̅3푚 to the cubic CsCl (B2) structure with space group 푃푚3̅푚 was successfully observed at 220 GPa. This phase transition was also analyzed from the total energy and enthalpy calculations.
WITAM – 2018 https://witam2018.ahievran.edu.tr O115
Electronic, magnetic and elastically studies of Ti2IrAl alloy
Evren Görkem ÖZDEMİRa, Ziya MERDANb
a Ankara Hacı Bayram Veli University, Faculty of Polatli Science and Arts, Department of Physics, TR- 06900, Polatlı, Ankara, Turkey ([email protected]) b Gazi University, Faculty of Science, Department of Physics, TR- 06500, Ankara, Turkey
Abstract: The half-metallic and elastic properties of Ti2IrAl full-Heusler compound is studied within the framework of density functional theory (DFT) using Wien2k. All calculations performed for ferromagnetic (FM) states because FM states in Hg2CuTi structure have been found energetically more stable than non-magnetic (NM) states. The calculations show that Ti2IrAl compound is half-metallic ferromagnet within 2 µB/f.u. According to calculated C11, C12 and C44 elastic constants, Ti2IrAl compound is mechanically stable as it provides stability conditions for cubic materials. Therefore, Ti2IrAl compound can be synthesized and used in spintronic applications.
Figure 1. The 3D schematic representations of linear compressibility, Poisson’s ratio and Young’s modulus of Ti2IrAl full-Heusler alloy
References 1. R.A. de Groot, F.M. Mueller, P.G. van Engen, K.H.J. Buschow, Physical Review Letters, 1983, 50, 2024. 2. I.N. Frantsevich, F. F. Voronov, S.A. Bokuta, in: Frantsevich (Ed.), Elastic Constants and Elastic Moduli of Metals and Insulators, Naukova Dumka, Kiev, 1983. 3. M. Jamal, S.J. Asadabadi, I. Ahmad, H.A. Rahnamaye Aliabad, Computational Materials Science, 2014, 95, 592.
WITAM – 2018 https://witam2018.ahievran.edu.tr O116
Density functional investigations of structural and magnetic properties of full-Heusler alloy - Ti2ReSi using GGA method
Evren Görkem ÖZDEMİRa, Ziya MERDANb
a Ankara Hacı Bayram Veli University, Polatlı Science and Arts Faculty, Department of Physics, TR- 06900, Polatlı, Ankara, Turkey ([email protected]) b Gazi University, Science Faculty, Department of Physics, TR- 06500, Ankara, Turkey
Abstract: The structural and magnetic properties of Ti2ReSi full-Heusler compound is performed within the framework of Density Functional Theory (DFT). FM states in Cu2MnAl structure has been found energetically more stable than NM states. The volume optimization shows the equilibrium lattice constant, volume and energy is 6.20 Å, 401.5657 a.u.3 and -37431.5035 Ry, respectively. The spin-polarized calculations show that the spin-up electrons of Ti2ReSi compound have metallic nature while spin-down electrons have semiconducting behavior with an energy gap of 0.34 eV. According to all calculations, Ti2ReSi compound is a true half- metallic ferromagnet within 1 µB/f.u. and convenient material for using in spintronic field.
-37431,43
Hg CuTi: Magnetic 2 -37431,44 Hg CuTi: Non-magnetic 2 Cu MnAl: Magnetic 2 Cu MnAl: Non-magnetic -37431,45 2 Murnaghan EOS
-37431,46
-37431,47
-37431,48
Energy(Ry)
-37431,49
-37431,50
-37431,51 340 350 360 370 380 390 400 410 420 430 440 450 Volume (a.u.3)
Figure 1. The volume optimizations and schematic representations of Hg2CuTi and Cu2MnAl type structures of Ti2ReSi full-Heusler alloy.
References 1. Groot, R.A. de, Mueller, F.M., Engen, P.G. van, Buschow, K.H.J., “New class of materials: half-metallic ferromagnets”, Physical Review Letters, 1983, 50, 2024. 2. Zutic, I., Fabian, J., Das Sarma, S., “Spintronics: Fundamentals and applications”, Rev. Mod. Phys., 2004, 76, 323. 3. Galanakis, I., “Surface Properties of the Half and full-Heusler Alloys”, Journal of Physics: Condensed Matter, 2002, 14, 6329.
WITAM – 2018 https://witam2018.ahievran.edu.tr O117
Simulation of a Hybrid PV/Wind Power System using HOMER
Hüseyin Canbolata, Mohammed Albabaa, Demiral Akbarb aDepartment of Electrical and Electronics Engineering, Ankara Yildirim Beyazit University, TR-06010 Ankara, Turkey bDepartment of Physics, Faculty of Arts and Science, Middle East Technical University, TR-06010 Ankara, Turkey
Abstract: The renewable hybrid energy system based on the new and unlimited energy sources like solar and wind energy which are giving the best solution for the rural areas that have no electricity. In this study, a combination of PV, wind turbine, generator and battery will being used to feed a load in a place near Ankara which located in Turkey. The well-known Hybrid Optimization Model for Electrical Renewable (HOMER) program will make the simulation and get the best results. After that step, it will recommend the best model according to the elements that we will use and its amount by piece or in kWh. The simulation will take into consideration the wind speed values and the solar radiations for the selected region according to NASA surface meteorology and solar energy database tool which can be found in the program.
Figure 1. The hybrid PV/Wind power system.
References 1. A. Shiroudi, R. Rashidi, G. B. Gharehpetian, S. A. Mousavifar, and A. Akbari Foroud, “Case study: Simulation and optimization of PV-wind-battery hybrid energy system in Taleghan-Iran using HOMER software” Journal Of Renewable and Sustainable Energy 4,000000 (2012). 2. Shekhar K. Pawar, Yogesh V. Aaher, Ajit C. Chaudhari, Yogesh B. Jadhav “Modeling and simulation of hybrid solar-wind-grid power generation system for electrification”: IEEE-International Conference on Advances in Engineering and Technology-(ICAET 2014).
WITAM – 2018 https://witam2018.ahievran.edu.tr O118
Intelligent Hybrid Control Management System
Omar Farhan AL-HARDANEE1, Hüseyin CANBOLAT2
Elektrik Ve Elektronik Müh. Böl., Ankara Yıldırım Beyazıt Üniversitesi, Ankara/Türkiye [email protected], [email protected]
Abstract: With the increasing demand for electricity around the world and the expansion of cities and factories Led to an increase the emissions from the traditional generators that adversely affect the environment requires an alternative system to protect the environment and reduce generation losses due to high fuel prices and the need for workers to running these generators and maintenance costly. So it was used of renewable energies (solar and wind), but due to the limited energy generated depending on the presence of the sun and the oscillating wind to change its speed, the hybrid system by found the battery system with diesel materials is more efficient to provide power over 24 hours and to reduce operational losses because of High fuel prices, manual working and costly maintenance of the diesel generator, so require a professional and intelligent control and management system to obtain the maximum energy generated by the sun and wind and its management to supply the load and charging batteries to be used when need it and consideration the diesel generator is a state of emergency. We have designed a system to control and control all sources of energy professionally, which is shown in the simulation system which uses variable energy sources to simulate the professional practice (for the sun, wind, batteries and diesel generator) Where it can have dust, or a high or low temperature or the presence of clouds affecting Negatively on the amount of energy generated by solar energy, so we used a solar generator variable capacity we can change the value of energy generated at any moment of the simulation process and seeing results directly as well as for Variable wind turbines because of speed changing, And batteries that have variable capacity depending on the charging and discharging. For this reason, we used variable voltage power generators to simulate the reality professionally and the possibility of using the system practically directly, unlike the control systems used which use constant voltage sources (zero or maximum power).And because the amount generated by solar or wind energy changes at any moment, Simulation using a static source is therefore an unhealthy simulation and cannot be converted to practical work.
WITAM – 2018 https://witam2018.ahievran.edu.tr O119
Simulation with Using PLC for Ameliorating Hybrid Power Control System
푨푯푴푬푫 푲푨푺푨푷푩푨Ş푰 ퟏ , 푯Ü푺푬풀İ푵 푪푨푵푩푶푳푨푻ퟐ
Electrical-Electronic Eng. Dep , Ankara Yıldırım Beyazıt Üniv. 푎ℎ푚푒푑푘푎푠푎푏푎푠ℎ𝑖3@ℎ표푡푚푎𝑖푙. 푐표푚1, ℎ푐푎푛푏표푙푎푡@푦푏푢. 푒푑푢. 푡푟2 Ayvalı Mah., Gazze Cd. No:7, 06010 Etlik-Keçiören, Ankara, Türkiye
Abstract: A hybrid power system consist of photovoltaic panels, wind energy turbines, batteries and it is one of the solutions to the growing demand for energy and the lack of energy in some areas. The aim of this paper is to simulate and manage renewable energy based hybrid power control system. The energy management and control action for the control system is simulate using one of a PLC simulator. The emulation of the control system is carried out by means of Zeliosoft2 program. In addition this paper suggest a new way of hybrid power control system which aim to use sustainable energy sources like solar and wind when they are available. The target of this paper will be achieved by layout of a control system which use the renewable energies at the time of their presence and if there is an extra energy, the control system should save it in the batteries, because the best usage of primary energy sources will raise the level of supply reliability and meet sustained load demands during varying natural states.
Keywords: hybrid system ,PLC, Zeliosoft.
Figure 1.The control system for solar energy and batteries.
References 1. Egon Ortjohann, Alaa Mohd, Andreas Schmelter, Nedzad Hamsic, Max Lingemann ,” Simulation and Implementation of an Expandable Hybrid Power System”, 2007 IEEE. 2. Schneider company,” Zelio logic tutorial”.
WITAM – 2018 https://witam2018.ahievran.edu.tr O120
Antioxidant and Structural Properties of ZnO Nanoparticles by Grapefruit Extract
Ercan KARAKÖSE
Kayseri University, Vocational School, Department of Motor Vehicles and Transportation Technologies, TR-38280 Kayseri, Turkey
Abstract: Nano-structured oxides are used in the solar materials, optics, sensors, electronics, physics and chemistry science branches for the its superior properties. Using of metal oxides materials are increasing in modern technology. Zinc oxide (ZnO) is one of the most utilized n-type semi- conducting metal oxide materials. This work investigates of ZnO nanoparticle synthesis by a green synthesized (GS) method by using Grapefruit extract. The green synthesized ZnO nanoparticles were investigated by X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM) and energy dispersive X-ray analysis (EDX). The ZnO nanoparticles considerable antioxidant activity has exhibited against 1,1 Diphenyl-2-picrylhydrazyl (DPPH) free radicals.
References 1. Karaköse E., Çolak H. and Duman F., MRS Communications, (2018), 8 (2), 577-585. 2. Karaköse E., Çolak H. and Duman F., Green Process. Synth., (2017), 6(3), pp.317-323.
WITAM – 2018 https://witam2018.ahievran.edu.tr O121
Investigation of Microstructural Properties of Rapidly Solidified Al-10 Si Alloy
Ercan KARAKÖSE
Kayseri University, Vocational School, Department of Motor Vehicles and Transportation Technologies, TR-38280 Kayseri, Turkey
Abstract: Researchers have been endeavouring for recent years to develop new alloys which are stronger, stiffer, more ductile and lighter than existing alloys which can be used at high temperatures. One way of achieving this purpose is to use the rapid solidification production technique to synthesize the fine-grained microstructure and obtain a large fraction of phases in solidified condition. Rapidly solidified Al-10Si hypoeutectic alloys were produced by melt-spinning technique. The phase characteristics was identified by X-ray diffractometry. The microstructure of the rapidly solidified sample were determined by scanning electron microscopy. The microhardness features of the rapidly solidified sample were tested by Vickers microhardness test. The microhardness values of the disc side and free side samples are 162.7 and 157.4 kg/mm2.
References 1. Katgerman L and Dom F., Mater Sci Eng A (2004), 375-377, 1212–1216. 2. Liebermann H.H., J Cryst Growth (1984), 70, 497–506. 3. Ünlü N., Genç A.,. Öveçoğlu M.L, Lavernia E.J. and Froes F.H., J Alloys Compd (2002), 343, 223–233.
WITAM – 2018 https://witam2018.ahievran.edu.tr P1
Polarizability and oscillator strength of hydrogen atom inside a spherical box
Yusuf Yakara, Fatma Yılmazera, Ayhan Özmenb , Bekir Çakırb
aPhysics Department, Faculty of Arts and Sciences, Aksaray University, TR- 68100 Aksaray,Turkey bPhysics Department, Faculty of Sciences, Selcuk University, TR- 42031 Konya, Turkey
Abstract: In this study, we have performed the dipole polarizability and the oscillator strength for the ground state of hydrogen atom confined at the center of spherical box. The results show that the dot size and the confining potential have a great influence on the polarizability and the oscillator strength. While the static dipole polarizabilities increases until a certain dot radius, the oscillator strength decreases with the increase of the dot radius.
WITAM – 2018 https://witam2018.ahievran.edu.tr P2
Structural, electronic, optical and thermodynamic properties of SrxCa1-xO, BaxSr1-xO and BaxCa1-xO alloys
M.A. Ghebouli a, B. Ghebouli b, M. Fatmi c, L. Louail c
a Department de chimie, Faculté des Technologies, Université Mohamed Boudiaf, M'sila, 28000, Algeria.. b Département de Physique, Faculté des Sciences, Université de Sétif, 19000, Algeria. e Laboratoire de Physique et Mécanique des Matériaux Métalliques (LP3M), Université de Sétif, 19000, Algeria..
Abstract: The structural, electronic, optical and thermodynamic properties of SrxCa1-xO, BaxSr1-xO and BaxCa1-xO ternary alloys in NaCl phase were studied using pseudo-potential plane-wave method within the density functional theory. We modeled the alloys at some selected compositions with ordered structures described in terms of periodically repeated supercells. The dependence of the lattice parameters, band gaps, dielectric constants, refractive indices, Debye temperatures, mixing entropies and heat capacities on the composition x were analyzed for x = 0, 0.25, 0.50, 0.75 and 1. The lattice constant for SrxCa1-xO and BaxSr1-xO exhibits a marginal deviation from the Vegard’s law, while the BaxCa1-xO lattice constant exhibits an appreciable upward bowing. A strong deviation of the bulk modulus from linear concentration dependence was observed for the three alloys. The microscopic origins of the gap bowing were detailed and explained. The composition dependence of the dielectric constant and refractive index was studied using different models. The thermodynamic stability of these alloys was investigated by calculating the phase diagram. The thermal effect on some macroscopic properties was investigated using the quasi-harmonic Debye model. There is a good agreement between our results and the available experimental data for the binary compounds which may be a support for the results of the ternary alloys reported here for the first time.
Key words: Ternary alloys; Ab initio calculations; Structural properties; Band structures; Optical constants; Thermodynamic properties.
References 1. M. Othman, E. Kasap, N. Korozlu, J. Alloys Compd. 496 (2010) 226. 2. F. El Haj Hassan, A. Breidi, S. Ghemid, B. Amrani, H. Meradji, O. Pagès, J. Alloys Compd. 499 (2010) 80.
WITAM – 2018 https://witam2018.ahievran.edu.tr P3
Ab-initio Investigation of The Ag-Sc Binary System
Ilhem Aggoun, Fouzia Adjadj
Laboratoire d’étude Physico-Chimiques des Matériaux Faculté des Sciences de la Matière Département de Physique Université de Batna 1 ALGERIE E-mail: [email protected]
Abstract: The present work aims to investigate the stabilities of the different compounds involved in the (Ag-Sc) system. It will be mainly focusing on the determination of the ground state line of this system. The calculations are based on the functional density theory (DFT) implemented in the Vienna ab-initio simulation package (VASP) code which makes it possible to calculate the energies of formation of the pure elements and three intermetallic compounds: AgSc, Ag2Sc, Ag4Sc. The VASP code allows to optimize the parameters a, b and c, using the generalized gradient approximation (GGA). A study of convergence has been done for the plane-wave cutoff energy and allowed to fix the Ecut at 300 eV. The results obtained are very encouraging in comparison with the work obtained experimentally.
References 1. G. Kresse and J. Furthmuller, Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set, Comput. Mater. Sci., 1996, 6, p 15-50 .
WITAM – 2018 https://witam2018.ahievran.edu.tr P4
The algae (except Bacillariophyta) of Uyuz (Kömüşini) Lake
İlkay Açıkgöz Erkayaa, Kazım Yıldızb
aDepartment of Environmental Engineering, Faculty of Architecture and Engineering, Kırşehir Ahi Evran University, TR-40100 Kırşehir, Turkey ([email protected]) bDepartment of Biology Education, Faculty of Education, Gazi University, TR-06500 Ankara, Turkey
Abstract: Uyuz Lake is a small lake, which is fed by underground water and has deepest depth of 1.5 m, covered with reeds (Phragmites sp.). The algae of Uyuz Lake (Kömüşini) were studied between April 1999 and November 2000 at three stations. During the study, species belonging to Cyanophyta (41), Chlorophyta (31) and Euglenophyta (8) were identified. Jaaginema minumum (Gicklhorn) Anagnostidis & Komarek (Syn: Oscillatoria minima Gicklhorn), O. tenuis C.Agardh ex Gomont, Dolichospermum affine (Lemmermann) Wacklin, L.Hoffmann & Komarek (Syn:Anabaena affinis Lemmermann) and Stigeoclonium tenue (C.Agardh) Kützing species were abundant and widely observed. Light, temperature, pH and some nutrients (especially nitrogen and phosphorous) were important on the species growth and distribution. The highest increase in organism density was observed in spring and summer.
*This work was supported by the Gazi University Scientific Research Projects Coordination Unit. (Project Number: GEF-04/99-01).
References 1. G. Huber-Pestalozzi, Das Phytoplankton Des Süβwassers 4. Teil Euglenophyceen, 1955, E. Schweizerbart’sche Verlagsbuchhandlung, Germany, 1-1135. 2. G.W. Prescott, Algae of The Western Great Lakes Area, 1975, W.M.C. Brown Company Publishers, Michigan, 1-977. 3. O.A. Korshikov, The Fresh Water Algae of the Ukrainian SS, 1987, Bishen Singh Mahendra al Singh and Koletz, 1-256.
WITAM – 2018 https://witam2018.ahievran.edu.tr P5
FIRST PRINCIPLES INVESTIGATION OF STRUCTURAL, ELASTIC, ELECTRONIC PROPERTIES OF RuNb AND RuSc COMPOUNDS
Z. YALÇIN*, M. YAVUZ**
* Yıldız Teknik Üniversitesi, İstanbul, Türkiye, [email protected] **Yıldız Teknik Üniversitesi Fen Bilimleri Enstitüsü, İstanbul, Türkiye, [email protected]
Abstract: The structural, elastic and electronic properties of RuNb and RuSc compounds which crystallize in B2 (CsCl) structure are analyzed by using the pseudo-potential plane waves approach based on density functional theory calculations within the generalized gradient approximation (GGA). The calculated equilibrium parameter, bulk modulus and second order elastic constants are obtained. The calculated lattice parameters agree well with the experimental results. Electronic band structure is plotted and it is found that this compound is metallic in nature. The ductility of this metarial is determined by calculating the bulk to shear ratio B/GH.
Keywords: Density functional theory, elastic constants, intermetalics
WITAM – 2018 https://witam2018.ahievran.edu.tr P6
Degradation of Rhodamine B, Methylene Blue and Methyl Orange Using Biologically Synthesized Antioxidant Silver Nanoparticles
Muradiye Şahin, İlkay Hilal Gübbük
Department of Chemistry, Selcuk University, Campus, 42075, Konya, Turkey [email protected]
Abstract: In this study, we developed ginger/silver nanoparticles (Gng-AgNPs) and evaluated their potential to be degradation of Rhodamine B (RhB), Methylene Blue (MB) and Methyl Orange (MO) dye. Toxic chemicals are used in several of the processes for production of nanoparticles, either in the form of reducing agents to reduce various metal salts to their corresponding nanoparticles, or as stabilizing agents to prevent agglomeration of nanoparticles. These compounds are highly dangerous to organisms and to the environment, and due care must be exercised in their proper handling and disposal of toxic chemicals.
Various herbs and plant sources occlude powerful antioxidants that are present as phytochemical constituents in seeds, stems, fruits and leaves. These naturally occurring antioxidants have existed in the human food chain for thousands of years and are known to be non-toxic to living organisms and to the environment. The synthesis of metallic nanoparticle using plant extracts as the reducing agents is one of the most widely used green methods. Dyes are the major effluents from various industries such as paper, plastic, leather, food, and textiles that cause significant pollution. There are several methods in the literature such as chemical reduction, catalytic degradation, adsorption and coagulation for the safe disposal of these compound. Among them, the chemical reduction of organic molecules using a strong reducing agent in the presence of noble metals such as Pt, Au, Ag and Cu is one of the famous removal methods in this field. For example, ginger was used to produce silver nanoparticles and the synthesized nanoparticles were found to have superior catalytic property to organic molecules degradation. In this study, using ginger extract at room temperature (25oC) characterized using spectroscopic techniques and the potential of Gng-AgNPs with regard to the catalytic degradation of organic dyes (e.g., RhB, MB, MO) was evaluated in the presence of NaBH4.
The prepared Gng-AgNPs was characterized using Fourier transfer infrared spectroscopy (FT- IR), transmission electron microscopy (TEM), and Scanning electron microscopy (SEM-EDX). The synthesized nanoparticles have been successfully applied as a catalyst in the degradation of RhB, MB and MO by NaBH4.
References 1. V.S. Suvith, D. Philip, Catalytic degradation of methylene blue using biosynthesized gold and silver nanoparticles, Spectrochim Acta A Mol Biomol Spectrosc 118 (2014) 526–532. 2. S. Navalona, A. Dhakshinamoorthy, M. Alvaroa, H. Garcia, Metal nanoparticles supported on two-dimensional graphenes as heterogeneous catalysts, Coord Chem Rev 312 (2016) 99–148.
WITAM – 2018 https://witam2018.ahievran.edu.tr P7
Thermodynamic assessment of the system (Ga-Sc) supported by first-principles calculations
Dziri Fatima, El-djemai Belbacha
Laboratoire d’Etudes Physico-Chimiques des Matériaux (LEPCM) Département de Physique, Faculté des Sciences de la Matière, Université Batna 1 [email protected]
Abstract: The objective of this work is the thermodynamic modeling of the Ga-Sc binary system by two methods: CALPHAD (Calculation of phase diagrams) and first principles calculations.
The Calphad method is a very important method for modeling the thermodynamic properties of phase diagrams of multi-component systems. This method is based on a semi-empirical approach by modeling the Gibbs energy of the different phases existing in a system [1]. Therefore reliable experimental data are needed for the description of the thermodynamic properties of the phases. The basic principles of this method consist in harmonizing a whole of this experimental and theoretical information. The theoretical thermodynamic data are obtained by first principles calculation methods. The enthalpies of formations of the defined compounds which precede the calculation of phase diagram are obtained by a computation of first principle based on quantum simulations.
The Ga-Sc system phase diagram contains five defined compounds: Ga3Sc, Ga2Sc, GaSc, Ga4Sc5 and Ga3Sc5. Its enthalpy of formation is calculated using the Vasp code based on the Generalized Gradient Approximation “GGA” [2]. The CALPHAD evaluation of the Ga-Sc system was then performed considering the calculated enthalpies of formation and the experimental phase equilibrium data. The liquid phase was modeled by the Redlich-Kister polynomial. The results obtained are in good agreement with the experimental results [3].
References 1. N. Saunders and A.P. Miodownik, CALPHAD, a comprehensive guide, Pergamon, 2005. 2. G. Kresse and J. Furthmuller, Comput. Mater. Sci., 6, 1996, 15-50. 3. S.P. Yatsenko, A.A. Semyannikov, B.G. Semenov, K.A. Chuntony, J. Less Common Met. 64 (1979) 185–199.
WITAM – 2018 https://witam2018.ahievran.edu.tr P8
Half-metallic studies on inverse Ti2ReGe full-Heusler compound
Ziya MERDANa, Evren Görkem ÖZDEMİRb
a Gazi University, Science Faculty, Department of Physics, TR- 06500, Ankara, Turkey ([email protected]) b Ankara Hacı Bayram Veli University, Polatli Science and Arts Faculty, Department of Physics, TR- 06900, Polatlı, Ankara, Turkey
Abstract: The electronic band structure and magnetic properties of Ti2ReGe full-Heusler compound is studied using full potential linearized augmented plane wave (FPLAPW) method. The ferromagnetic (FM) phase in Cu2MnAl type structure have been found energetically more stable. In this phase, the equilibrium lattice constant is 6.26 Å. The valance band maximum (VBM) was located -0.17 eV at Γ point and the conducting band minimum (CBM) placed on 0.20 eV at L point. Therefore, there is an energy gap of 0.37 eV around Fermi level. As a result of calculations, Ti2ReGe compound is half-metallic ferromagnet within 1 µB/f.u.
Ti ReGe - Majority Ti ReGe - Minority 4 2 2
3
2
1
0 E
F
-1
Energy (eV) -2
-3
-4 W L X Z W K W L X Z W K
Figure 1. The majority and minority band structures of Ti2ReGe full-Heusler alloy.
References 1. C.M. Fang, G.A. de Wijs, R.A. de Groot, “Spin polarization in half-metals”, Journal of Applied Physics, 2002, 91, 10. 2. M.I. Katsnelson, V.Y. Irkhin, L. Chioncel, A.I. Lichtenstein, R.A. de Groot, “Half- metallic ferromagnets: From band structure to many-body effects”, Reviews of Modern Physics, 2008, 80, 315. 3. S. Krishnaveni, M. Sundareswari, M. Rajagopalan, “Prediction of electronic and magnetic properties of full-Heusler Alloy- Ir2CrAl”, Journal of App
WITAM – 2018 https://witam2018.ahievran.edu.tr P9
Efficiency of CP-Correction Method in Describing the Binding Energy of Ge2, As2 and Se2 Utilizing pbe0 Method
Gökay Uğura, Salih Akbudakb
aDepartment of Physics, Faculty of Science, Gazi University 06500 Ankara, Turkey bDepartment of Physics, Faculty of Arts and Sciences, Adiyaman University, 02100 Adiyaman,Turkey
Abstract: The concept of basis set superposition error (BSSE) has a vital role especially when weakly bound complexes interact with each other. One of the popular way to correct this BSSE is calculating the binding energy of monomer in full dimer basis set which is called Boys- Bernardi CP-Correction method [1]. However, there is a discussion going on whether CP- Correction improves the results compared to benchmark results [2-3]. It is observed that CP- Correction method does not always improve the binding energy results [4]. Difference between CP-corrected and uncorrected binding energy determines whether CP-Correction Method should be applied or not. The expected energy difference should be less than 1 kcal/mol (43 meV). So in this study using pbe0 method we have tested the efficiency of CP-Correction Method for Ge2, As2 and Se2.
References 1. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566. 2. Vetere, V.; Monari, A.; Scemama, A.; Bendazzoli, G. L.; Evangelisti, S. J. Chem. Phys. 2009, 130, 024301. 3. Schmidt, M. W.; Ivanic, J.; Ruedenberg, K. J. Phys. Chem. 2010, 114, 8687-8696. 4. Mentel, L. M.; Baerends, E. J. J. Chem. Theory Comput. 2014, 10, 252-267.
WITAM – 2018 https://witam2018.ahievran.edu.tr P10
Effect of Inner Shell and Diffuse Functions on Binding Energy of Cu2
Şule Uğura, Salih Akbudakb
aDepartment of Physics, Faculty of Science, Gazi University 06500 Ankara, Turkey bDepartment of Physics, Faculty of Arts and Sciences, Adiyaman University, 02100 Adiyaman,Turkey
Abstract: We have systematically investigated the effect of inner shell on binding energy of Cu2 using cc-pw-CVnZ-DK & cc-pVnZ and aug-cc-pw-CVnZ & aug-cc-pVnZ (n= T, Q, 5) where “n” is maximum angular momentum number in basis set. For all electronic structure calculations we used frozen core RPA@PBE method. Obtained results showed that effect of inner shell is more evident when diffuse functions are used. If we use cc-pV5Z-DK basis set instead of cc- pwCV5Z-DK basis set, we get a binding energy that is only 2.5 meV lower. We can also conclude that as the number of “n” (cardinal number) in cc-pwCVnZ-DK and aug-pwCVnZ- DK increases the effect of inner shell decreases.
To get an insight about the effect of diffuse functions, we used aug-cc-pVnZ (n = T, Q, 5) and cc-pVnZ (n = T, Q, 5) basis sets. Since aug-cc-pVXZ basis sets are called diffuse functions, by taking the difference between aug-cc-pVnZ and cc-pVnZ we obtained the effect of diffuse functions on binding energy. The energy differences were 77.8, 116 and 207,6 (meV) respectively for TZ, QZ and 5Z basis sets. So we can conclude that as n (cardinal number) increase the effect of diffuse functions become more visible. Thus, for higher angular momentum numbers (large basis sets), it is better to use basis functions with diffuse functions.
WITAM – 2018 https://witam2018.ahievran.edu.tr P11
Molecular screening of Anonaine- Glutathione S-Transferase isozyme 6 and 7 complex in Drosophila melanogaster using docking
Fatma Kübra Ataa, Serap Yalçınb*, Fahriye Ercanc
a Department of Genetics and Bioengineering, Kırşehir Ahi Evran University, TR-40100 Kırsehir, Turkey bDepartment of Molecular Biology and Genetics, Kırşehir Ahi Evran University, TR-40100 Kırsehir, Turkey cDepartment of Plant Production, Kırşehir Ahi Evran University, TR-40100 Kırsehir, Turkey *[email protected]
Abstract: Glutathione S-transferases are detoxification enzymes and catalyze the conjugation of reduced glutathione (GSH) to a variety of xenobiotics1. The present work describes the molecular interaction of Anonaine metabolite of Annona muricata with Drosophila melanogaster Glutathione S-Transferase isozyme 6 and 7, using an molecular docking analysis softwares, Autodock Vina and VMD 2,3. The 3D molecular structure of Anonaine were retrieved from chemical databases namely PubChem. The crystal structure of Glutathione S-Transferase isozyme 6 and 7 were retrieved from RCSB Protein Data Bank. The docking results calculated by the Vina for Anonaine- Glutathione S-Transferase isozyme 6, and Anonaine- Glutathione S- Transferase isozyme 7 complexes were -8.1 kcal/mol, -9.2 kcal/mol, respectively. Results displayed that Anonaine showed a high affinity towards Glutathione S-Transferase isozyme 7. Overall, this study evidenced for the first time, Anonaine may have chemoprotective role or may have oxidative and inflammatory mechanisms on D. melanogaster. Further experimental work is needed in order to clarify the exact molecular mechanism underlying this study.
Keywords: Annona muricata, Anonaine, molecular docking, Glutathione S-Transferase isozyme 6 and 7, Drosophila melanogaster.
References: 1. Scian, M., Le Trong, I., Mazari, A.M., Mannervik, B., Atkins, W.M., Stenkamp, R.E. (2015) Acta Crystallogr.,Sect.D 71: 2089-2098. 2. Humphrey, W., A. Dalke, and K. Schulten. J. Mol. Graph.(1996) 14:33–38, 27–38. 3. Trott, O. and A.J. Olson. Journal of Computational Chemistry (2010) 31(2): 455-461.
WITAM – 2018 https://witam2018.ahievran.edu.tr P12
Theoretical study of monolayer Sn covered W(110) surface
Ceren Tayrana, Mehmet Çakmaka, G. P. Srivastavab
aDepartment of Physics, Gazi University, TR-06500 Ankara, Turkey bSchool of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL, UK
Abstract: The effect of spin-orbit coupling on the atomic and electronic structures of clean W(110)- (1×1) surface and a monolayer Sn deposited W(110)-(1×1) surface are studied using the density functional theory. While the relaxed atomic geometry remains unaffected, there is drastic change in the surface electronic states for both the clean and covered surfaces with the inclusion of spin-orbit coupling in these d-type Rashba systems. For the clean W(110) surface, we have calculated splittings of up to 0.10 eV and 0.30 eV for two of the W-atom d-derived surface states. For the Sn/W(110) surface, we have calculated splittings of up to 0.10 eV and 0.52 eV for two surface states characterised mainly by W d-orbitals. In the presence of spin-orbit interaction, this feature is maintained for W(110) but is significantly altered for Sn/W(110).
Figure 1. The electronic band structures of (a) clean W(110) without SOC (dashed blue lines), (b) clean W(110) with SOC (dashed red lines), (c) Sn/W(110) without SOC, and (d) Sn/W(110) with SOC. The projected bulk band regions are shown as hatched gray while the open circles show the experimental results from AES (1).
References 1. E. Rotenberg, J. W. Chung and S. D. Kevan, Physical Review Letters, (1999), 82(20), 4066.
WITAM – 2018 https://witam2018.ahievran.edu.tr P13
A detailed X-ray diffraction (XRD) characterization of ZnO structure
Tankut Atesa, Ismail Ercanb, Niyazi Buluta, Bayram Gunduzc, Hanifi Kebiroglua, Omer Kaygilia, Turan İncea
aDepartment of Physics, Faculty of Science, Firat University, 23119, Elazig, Turkey bDepartment of Biophysics, Institute for Research and Medical Consultations, Imam Abdulrahman Bin Faisal University, 34441, Dammam, Saudi Arabia cDepartment of Science Education, Faculty of Education, Muş Alparslan University, Muş, 49250, Turkey
Abstract: In the present study, we synthesized a ZnO sample, with high crystallinity, using a wet chemical method and characterized its crystal structure using X-ray diffraction (XRD) technique in more detail. The average crystallite size value for the as-synthesized ZnO was approximately calculated to be 33 nm and 47 nm from the Scherrer and Williamson-Hall methods, respectively. The as-observed XRD pattern of ZnO sample is in a perfect harmony with the standard one reported in the literature for this structure. The parameters of the anisotropic energy density, lattice strain, lattice parameters and Zn-O bond length are also in a good agreement with the literature.
WITAM – 2018 https://witam2018.ahievran.edu.tr P14
Evaluation of the efficiency of heterogeneous photo catalysis ZnO/ ceramic on dyes
Khedidja Chehhat*1, Abla Mecif1 , Chahira Hamizi 2 , Abd EL Hakim Mahdjoub3
1Laboratory of Active Components and Materials, Larbi Ben M'hidi University, Oum El Bouaghi 04000, Algeria. 2 Physics Department, Faculty of Sciences and technology, University khenchela, Algeria 3Materials and Structures Laboratory Electronic systems and Reliability , Larbi Ben M'Hidi University, Oum El Bouaghi 04000, Algeria. *Corresponding author: [email protected]
Abstract: Water pollution has become a subject of global environmental concern in recent years. Dyes are one of the causes of water pollution because of their widely usage in industries. In the framework of water purification several techniques have been used for the removal of metal ions and dyes from water, including adsorption, precipitation, membrane separation and photo catalysis..
Pure ZnO thin films with different layers (15, 30 and 45 layers) were prepared by sol–gel dip-coating method, X-ray diffraction, scanning electron microscopy (SEM) and UV–Vis spectroscopy were used to characterize the prepared samples. The Photocatalytic activity of these materials was assayed in the oxidation of OrangeII (ORII) dye in aqueous medium under UV irradiation.
The experimental results showed that the sample containing 15 layers is more active than the other two (30 layers and 45 layers) and More than 65% of the dye was removed.
70 ZnO (15 layers) ZnO (30 layers) 60 ZnO (45 layers) 50
40
30
20 Degradation rate (%) rate Degradation 10
0 0 1 2 3 4 5 6 Exposure time (Houres)
Fig. 1. Degradation rate of Orange II versus UV exposure time
References 1. Guettai N., AMAR A., Photocatalytic oxidation of methyl orange in presence of titanium dioxide in aqueous suspension. Part II : Kinetics study, Desalination,185, 2005, p 439-448. 2. Bouzid Rekik S. et al. Development of an Asymmetric Ultrafiltration Membrane from Naturally Occurring Kaolin Clays: Application for the Cuttlefish Effluents Treatment Journal of Membrane Science & Technology2016. 3. Pradhan P. et al .Photocatalytic Performance of ZnO: Al Films under Different Light Sources. International Journal of Photoenergy Volume 2012, Article ID 780462, 7 pages.
WITAM – 2018 https://witam2018.ahievran.edu.tr P15
Investigation of Electronic Parameters of n-type-6H-SiC/Au Schottky Diode with Polimer Interface
Hayati Altan, Metin Özer
Department of Physics, Gazi University, Beşevler 06500 Ankara, Turkey [email protected], [email protected]
Abstract: Metal-semiconductor (MS) structures is important in constructing some devices in the electronic technology. The use of silicon carbide (SiC) crystal has increased rapidly in the recent years because of its potential applications for microelectronic and optoelectronic devices. In this study, Au/P3HT:PCBM(1:1)/n-6H-SiC/Ag Schottky diode were prepared. The current- voltage (I-V) characteristics of this Schottky diode were investigated and analyzed in the temperature range of 300-375 K. The barrier height and ideality factor derived by using thermionic emission theory are found temperature dependent. The barrier height (ΦB) and ideality factor (n) were calculated 0.75 eV and 4.75 at 300K, respectively. It was observed that the barrier height increases and ideality factor decreases with increasing temperature. The series resistance (RS) of the diode were calculated using Cheung’s and Norde methods. The RS values were found 492.06 Ω and 393.88 Ω at 300 K, respectively. Results show that series resistance decrease with increasing temperature.
Acknowledgment The authors would like to thank Assoc. Prof. Dr. Özge Tüzün Özmen and Muzaffer Şağban from Düzce University, for their help in preparing the sample.
References 1. L. Boussouar, Z. Ouennoughi, N. Rouag et al., 2011, 88, 969-975. 2. M. Yasin, T. Tauqeer, K. S. Karimov et al., 2014, 130, 13-17. 3. S. Asubay, M.F. Genisel, Y.S. Ocak, 2014, 28, 94-97.
WITAM – 2018 https://witam2018.ahievran.edu.tr P16
Thermodynamic study of the binary systems (Si-W) , (Ti-B)
Chahira Hamizi a and Yassine Djaballahb
a Physics Department, Faculty of Sciences and technology, University khenchela, Algeria. b Laboratory of Physical and chemical study of materials (LEPCM) Physics Department, Faculty of Science, University of Batna 1, Algeria e-mail: [email protected],
Abstract : Thermodynamic modeling of the Si-W and Ti-B systems was carried out by means of the CALPHAD (calculation of phase diagrams) method. The liquid phase and the intermetallic compounds in the two systems are taken into consideration in this optimization. The substitutional solution model was used to describe the liquid phase. The compounds were treated as stoichiometric phases. A consistent set of thermodynamic parameters has been obtained. The optimized phase diagram and thermodynamic properties are presented and compared with other calculated and experimental data obtained from literature.
References 1. T.B.Massalski. Binary Alloy phase diagrams,ASM International,(1990). 2. X. Ma, C. Li, Z. Du, W. Zhang, J. Alloys and Compounds 370 (2004) 149–158 . 3. Z.Guo, W.Yuan, Y.Sun, Z Cai, and Z.Qiao, J.Phase Equilibrai and Diffusion (2009) . 4. Y. Djaballah, PhD thesis, University Batna 1, (2005).
WITAM – 2018 https://witam2018.ahievran.edu.tr P17
Frequency dependence of dielectric properties of Al/N-T Nft/p-Si/Al Structure*
Emine Karagöza, Songül Fiat Varolb, Ziya Merdana, Serkan Sayınc, Adem Tataroğlua
aGazi University, Faculty of Arts and Sciences, Physics Department, 06500 Ankara, Turkey. bGiresun University, Faculty of Engineering, Energy Systems Engineering, 28200, Giresun, Turkey. cGiresun University, Faculty of Engineering, Environmental Engineering, 28200, Giresun, Turkey.
Abstract: The purpose of this work is to analyze dielectric properties of Al/N-T Nft/p-Si/Al Schottky barrier diode (SBD). N-Substituted 1,8-naphthalimide thin films deposited on a p–Si substrate by spin coating method and annealed at ~200 ◦C for 60 s in atmosphere. Al ohmic contact and Al Schottky contact were obtained with reactive magnetron sputtering. The capacitance (C) and conductance (G/ ) measurements were performed in the frequency range of 1 kHz–5 MHz at room temperature. From these measurements, the dielectric parameters such as complex dielectric permittivity ( * ), dielectric loss tangent ( ta n ), ac electrical conductivity ( ac ) and complex modulus (M*) of the device were calculated. The frequency dependence of C and G is attributed to the presence interface states [1, 2]. The value of ' and '' decreases with increasing frequency. On the other hand, the value of ac conductivity increases with increasing frequency [3, 4].
Figure 1. The schematic diagram of the Al/N-T Nft/p-Si/Al Schottky barrier diode.
*This work was supported by Gazi University Scientific Research Project (BAP). Project Number: 05/2017-02.
References 1. Nicollian EH, Brews JR, MOS Physics and technology, 1982, Wiley, New York. 2. Sze SM, Physics of Semiconductor Devices, 1981, 2nd Ed Wiley, New York. 3. Popescu M, Bunget I, Physics of solid dielectrics, 1984, Elsevier, Amsterdam. 4. Kao KC, Dielectric phenomena in solids, 2004, Elsevier, London.
WITAM – 2018 https://witam2018.ahievran.edu.tr P18
Structural and morphological characteristics of Al/p-Si/Al, Al/N-F Nft/p-Si/Al and Al/N-T Nft/p-Si/Al Schottky barrier diodes
Emine Karagöza, Songül Fiat Varolb, Ziya Merdana, Serkan Sayınc, M. Kemal Öztürka
aGazi University, Faculty of Arts and Sciences, Physics Department, 06500 Ankara, Turkey. bGiresun University, Faculty of Engineering, Energy Systems Engineering, 28200, Giresun, Turkey. cGiresun University, Faculty of Engineering, Environmental Engineering, 28200, Giresun, Turkey.
Abstract: In this work we fabricated Al/p-Si/Al, Al/N-F Nft/p-Si/Al and Al/N-T Nft/p-Si/Al Schottky barrier diodes. N-Substituted 1,8-naphthalimide thin films deposited on a p–Si substrate by spin coating method. FTIR spectroscopy was utilized to examine the difference between Al/p-Si/Al Schottky diode and Al/N-F Nft/p-Si/Al, Al/N-T Nft/p-Si/Al organic Schottky diodes. XRD measurements were performed to obtain information on the crystal structure of diodes. Aluminum oxide peaks at 2θ=35.15 and 37.33, Si’ s characteristic peak at 2θ=69.13, "N-F Nft" and "N-T Nft" groups which are amorphous at 2θ=17.5-22.5 peaks [1] were observed. SEM micrographs were taken to obtain information about the surface morphology of the prepared diodes [2]. Al/p-Si/Al has a homogeneous surface morphology. Furan or thiophene functionalized naphthalimide diodes have disappeared homogeneity in the surface morphology and have resulted in stacking in some places.
Figure 1. XRD patterns and FTIR spectras of Schottky barrier diodes.
*This work was supported by Gazi University Scientific Research Project (BAP). Project Number: 05/2017-02.
References 1. Liu, J., Li, Y., Wang, Y., Sun,H., Lu, Z., Wu,H., Peng, J., Huang, Y. (2012). Synthesis and luminescent properties of blue sextuple-hydrogen-bond self-assembly molecular duplexes bearing 4-phenoxy-1,8-naphthalimide moieties. Optical Materials,34, 1535– 1542. 2. Erbilen Tanrıkulu, E., Altındal, Ş. and Azizian-Kalandaragh, Y. (2018). Preparation of (CuS–PVA) interlayer and the investigation their structural, morphological and optical properties and frequency dependent electrical characteristics of Au/(CuS–PVA)/n-Si (MPS) structures. Journal of Materials Science: Materials in Electronics, 29, 11801– 11811.
WITAM – 2018 https://witam2018.ahievran.edu.tr P19
Theoretical Predictions of Ti2ReSn Full-Heusler Compound Using Wien2k: Ab-Initio Calculations
Evren G. ÖZDEMİR a, Ziya MERDAN b
a Ankara Hacı Bayram Veli University, Polatli Sciences and Arts Faculty, Department of Physics, TR- 06900, Polatlı, Ankara, Turkey ([email protected]) b Gazi University, Sciences Faculty, Department of Physics, TR- 06500, Ankara, Turkey
Abstract: The theoretical predictions of Ti2ReSn full-Heusler compound was studied using Wien2k. The structural, electronic and magnetic investigations were calculated in generalized gradient approximation (GGA) method. According to volume optimization, the ferromagnetic (FM) phase in Cu2MnAl type structure is the most stable energetically. As a result of spin polarized calculations; Ti2ReSn compound has been obtained half-metallic ferromagnet within 1 µB/f.u. and it has 0.39 eV energy gap in minority band structure.
3,0 Ti(1):d-e 2,5 g Ti(1):d-t 2g 2,0 1,5 1,0 0,5 0,0
-0,5 -1,0 -1,5 -2,0
Density of States (States/eV) -2,5 -3,0 -6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6 Energy (eV) Figure 1. The d-d interactions of Ti(1) atom and schematic representation of Hg2CuTi (left) and Cu2MnAl (right) type structures of Ti2ReSn full-Heusler compound.
References 1. E.G. Ozdemir, E. Eser, Z. Merdan, “Investigation of Structural, Half-Metallic and Elastic Properties of a New full-Heusler Compound - Ir2MnSi”, Chinese Journal of Physics, 2018, 56(4), 1551-1558. 2. I. Zutic, J. Fabian, S. Das Sarma, “Spintronics: Fundamentals and applications”, Rev. Mod. Phys,. 2004, 76, 323. 3. B.R.K. Nanda, I. Dasgupta, “Electronic structure and magnetism in half-Heusler compounds”, Journal of Physics: Condensed Matter, 2003, 15, 7307.
WITAM – 2018 https://witam2018.ahievran.edu.tr P20
Novel Poly(ε-caprolactone) and Poly(L-Lactide) Macromonomers Bearing 2-Thiophene Ethoxy Units: Synthesis and Characterization
Murat MISIR1, Ahmet BİLGİN2, Çiğdem YAĞCI2
1Department of Chemical and Process Engineering,Faculty of Engineering and Architecture,Ahi Evran University, Kırşehir, TÜRKİYE 2Department of Mathematics and Science Education, Faculty of Education, Kocaeli University, Kocaeli, Turkey.
Abstract: Ring-opening polymerization (ROP) can be performed both in a controlled and livingmanner, depending on the monomer and initiator/catalyst system[1]. Aliphatic polyesters, synthesized via (ROP) of lactones and lactides, are of significant interest owing to good mechanical properties, hydrolyzability and biocompatibility [2,3]. In this work, a series of poly(ε-caprolactone)s(2,3) and poly(L-lactide)s(4,5) different arm length were synthesized through ring-opening polymerization of ε-caprolactone(ε-CL) and L- lactide(L-LA) with 2-thiophene ethanol (1) as initiator, Sn(Oct)2 as a catalyst under inert atmosphere,in bulk at 115 °C and in toluene at 120 °C, respectively. The route followed during synthesis of polymers is given in Scheme 1. The synthesized polymers were characterized by FT-IR and NMR spectral data and GPC technique.
Scheme1. Synthesis of novel PCL and PLLA macromonomers
References 1. T. Biela, A. Kowalski, J. Libiszowski, A. Duda, S. Penczek, Macromol. Symp., 2006,240, 47-55. 2. A. C. Albertsson, I. K.Varma, Biomacromolecules, 2003, 4, 1466-1486 3. A. Bilgin, Ç. Yağcı, EuropeanPolymerJournal, 2014, 61, 240-252.
WITAM – 2018 https://witam2018.ahievran.edu.tr P21
Electrical measurements of Au/P3HT:PCBM(1:1)/n-6H-SiC/Ag Schottky diode depends on temperature
Hayati Altan, Metin Özer
Department of Physics, Gazi University, Beşevler 06500 Ankara, Turkey [email protected], [email protected]
Abstract: Metal-semiconductor (MS) structures play a big role in constructing some devices in semicanducter technology (1). 6H-SiC with a favor wide-band gap, 2,9 eV is more suitable than silicon in the electro-optic devices.(2). Some polimer materials, for example P3HT and PCBM is important materials for low-cost of solar cells (3). In this study, Au/P3HT:PCBM(1:1)/n-6H- SiC/Ag (1500 cycle) Schottky diode was produced with spin coating method. The current- voltage (I-V) characteristics of diode were investigated in the temperature range from 300 K to 375 K. The ideality factor and barrier height values of the diode were determined thermionic emission theory, Cheung’s and Norde’s methodes. These parameters are found temperature dependent The ideality factor (n) and barier height (ΦB) were calculated 4,66 and 0,838 eV at 300 K respectively. It was observed that the ideality factor decreases and barier height increases with increasing temperature. The series resistance (RS) of the diode were calculated using Cheung’s and Norde methods. The RS values were found 224,08 Ω and 198,45 Ω at 300 K, respectively. Results show that the series resistance varies depending on temperature. Acknowledgment The authors would like to thank Assoc. Prof. Dr. Özge Tüzün Özmen and Muzaffer Şağban from Düzce University, for their help in preparing the sample.
References 1. R. T. Tung, Mater. Sci. Eng. R., 2001, 35, 1 2. M. Benamara, M. Ananı, B. Akkal et al., J. Alloys and Compounds, 2014, 603, 197-201 3. F.Yakuphanoğlu, R.S Anand, Synthetic Metals, 2010, 160, 2250-2254
WITAM – 2018 https://witam2018.ahievran.edu.tr
WITAM 8 INTERNATIONAL CONGRESS ON THE WORLD OF TECHNOLOGY AND ADVANCED MATERIALS
21-23 SEPTEMBER 2018 KIRŞEHİR/TURKEY