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TURKISH PHYSICAL SOCIETY 37th INTERNATIONAL PHYSICS CONGRESS September 1-5, 2021 BODRUM / TURKEY Book of Abstracts & Book of Programme Editors Baki AKKUŞ, Gülfem SÜSOY DOĞAN, Değer SOFUOĞLU, Aylin ÇALIŞKAN, Duygu HALİS I II Değerli Türk Fizik Derneği 37. Uluslararası Fizik Kongresi Katılımcıları, Türk Fizik Derneği tarafından her yıl düzenlenen ve her geçen yıl artan katılımcı sayısı ile organize ettiğimiz Türk Fizik Derneği Uluslararası Fizik Kongresi’nin 37. si bu yıl 01-05 Eylül 2021 tarihleri arasında Herodot Kültür Merkezi – Konacık Bodrum’da gerçekleştirilmektedir. Ülkemizdeki en geniş katılımlı fizik kongrelerini gerçekleştiren Türk Fizik Derneği’nin düzenlediği kongreler, fizik biliminin tüm alt dallarını kapsamaktadır. Türk Fizik Derneği 37. Uluslararası Fizik Kongresi (TFD-37); Atom ve Molekül Fiziği, Uygulamalı Fizik, Yoğun Madde Fiziği, Enerji ve Uygulamaları, Yüksek Enerji, Parçacık ve Plazma Fiziği, Malzeme Bilimi ve Uygulamaları, Matematiksel Fizik, Astrofizik ve Uygulamaları, Medikal Fizik ve Uygulamaları, Nükleer Fizik, Fizik Eğitimi ve Uygulamaları konularını içermektedir. TFD kongreleri, fizik temel bilim dalındaki en güncel bilimsel çalışmaların, uluslararası platformda akademisyenler, bilim dünyasına yeni adım atmış genç araştırmacılar ile fizik temel bilimine yıllarını vermiş hocalarımızın buluştuğu bir ortam oluşturarak paylaşılmasını ve bilgi alışverişini sağlamayı amaçlar. III TFD-37 Kongremize yapılan başvurular arasından bilim kurulu üyelerimizin değerlendirmeleri sonucunda 200 den fazla sözlü bildiri, 60 adet poster bildiri kongrede sunulmak üzere kabul edilmiştir. Türk Fizik Derneği 37. Uluslararası Fizik Kongresi’ne davet ettiğimiz konularında uzman toplam 31 Türk ve yabancı çağrılı konuşmacımıza davetimizi kabul ederek bizi onurlandırıp kongremize verdikleri katkı ve bilgi paylaşımı için teşekkür ederiz. Değerli katkılarından dolayı kongrenin Bilim Kurulu Başkanı Prof. Dr. Serkant Ali ÇETİN’e ve bilim kurulu üyelerine, Danışma Kurulu Başkanı Prof. Dr. Fahrettin GÖKTAŞ ile danışma kurulu üyelerine ve Türk Fizik Derneği Başkanı Prof. Dr. Baki AKKUŞ’a teşekkür ederiz. Ayrıca kongremizin gerçekleşmesi için destek sağlayan kurumlara, düzenleme kurulu üyelerimize ve siz değerleri katılımcılarımıza katkılarından dolayı teşekkür ederiz. Verimli bir kongre geçirmemiz dileğiyle... Saygılarımla, Öğr. Gör. Dr. Hatice YILMAZ ALAN Ankara Üniversitesi TFD–37 Düzenleme Kurulu Başkanı IV Dear Participants of the 37th Turkish Physical Society International Physics Congress, The annual international physics congress of the Turkish Physical Society is being organized during this second year of the pandemic. This is perhaps one of the most extraordinary periods where almost all standards of daily life has been under a big change. It is worth mentioning that despite all the changes, the invariant concept that effects everybody has been science itself. These challenging times have given all societies worldwide the opportunity to better realize the value of science and the importance of scientific thinking. My personal will is of course to see the pandemic end as soon as possible, but at the same time, to see that the appreciation to science and scientists continue at an increasing pace. This is especially crucial for our field as a fundamental science not only because we try to resolve mysteries of nature but also because physics provides the basis to all applied and engineering sciences. Founded in 1950, the Turkish Physical Society (TPS) represents the vast majority of Turkish academics, researchers and graduate students in physics. Among the various scientific and educational activities of TPS, the International Physics Congress series is the largest annual organization of its kind in Turkey, covering essentially most sub and allied fields of physics. The high standards of this congress could only be achieved through the vision and guidance of high quality physicists, reflecting their experience to V assure the correct roadmap and content of the event; hence, the composition of the Scientific Committee of TPS-37 played a crucial role. I am grateful to the members of the Scientific Committee for being part of this effort and establishing the high standards. The plenary part of the scientific program of the congress includes more than 30 invited talks from pioneering physicists in their field of research. During the opening ceremony, we will also be holding an important panel on “Accelerator Technologies for the Mankind”. The aim of this panel is to discuss the need and the use of particle accelerators in a wide spectrum from fundamental research to applied science and to daily life as generic and advanced technologies. The congress will be hosting more than 200 oral presentations to be held in parallel sessions and about 60 posters presentations. I would like to thank once again all invited speakers, panelists, participants and members of the Scientific Committee for making TPS-37 a big success. Prof. Dr. Serkant Ali Çetin İstinye University TPS-37 Scientific Committee Chair VI Değerli Fizikçiler, 19. Yüzyılın sonlarından itibaren bilimsel keşifler akıl almaz hızda gelişim göstermektedir. Özellikle son yıllarda fizik alanında her gün belki de her saat yeni teoriler, gözlemler veya buluşlar ortaya çıkarılmaktadır. Bilimsel süreçlerdeki bu hızlı değişimleri takip etmek, daha doğrusu bu gelişmelerin bizatihi içerisinde yer almak bireysel çalışmadan ziyade kolektif çalışmayı gerektirmektedir. Bu amaçla 1950 yılında kurulan Türk Fizik Derneği düzenlediği konferanslarla yurt içinde ve dışında çalışan bilim insanlarını, özellikle fizikçileri bir araya getirerek onların fizik alanındaki en son gelişmeleri tartışmalarını sağlamak ve birlikte çalışma bilincini oluşturmak için büyük çaba sarf etmektedir. Özellikle son yıllarda ülkelerin savunma sanayi ve sağlık başta olmak üzere bilimsel bilgiyi paylaşmada oldukça tutucu davrandıklarına hepimiz şahit olmaktayız. Millet olarak gelişmiş ülkeler arasında yer almak için kritik teknolojilere sahip olmamız gerekir. Şüphesiz bunun başlıca yolu temel bilimlere ve özellikle fiziğe önem verilmesinden geçmektedir. Maalesef son yıllarda ülkemizde lisans düzeyinde fizik eğitimi can çekişmektedir. Fizik alanındaki bu olumsuz durumun başta mühendislik olmak üzere diğer bilim alanlarına da yansıması giderek hissedilmektedir. Bu nedenle, ülkemizde fizik alanında yapılan bilimsel araştırmalar, bunların bilim insanları arasında tartışılması ve ortak çalışma ortamlarının oluşturulması oldukça önemlidir. VII Türk Fizik Derneği tarafından gerçekleştirilen bu kongre; fizik alanındaki son gelişmelerin tartışılmasını, bilimsel paylaşımlar ve ortak çalışmalar için iş birliği ortamı oluşturmayı hedeflemektedir. Bu nedenle, fizik kongrelerinin gerçekleştirilmesinde yoğun çaba sarf eden TFD başkanı Prof. Dr. Baki Akkuş’a, 37. Fizik Kongresinin bütün kurullarında ve Yerel Organizasyon Komitesinde yer alan hocalarımıza, ayrıca davetli konuşmacı olarak veya bildiri sunarak katılan bütün bilim insanlarımıza teşekkürlerimizi sunarız. Prof. Dr. Fahrettin GÖKTAŞ Fırat Üniversitesi Rektörü TFD-37 Danışma Kurulu Başkanı VIII Değerli Fizikçiler; Türk Fizik Derneği Uluslararası Fizik Kongresi, fizik bilimi alanındaki güncel bilimsel çalışmaları sunabilen, bu sayede yüksek katılımlı bir kongrede iş birliklerinin doğmasına sebep olan, sektörel uygulamalar ve araştırmalarla ilgili güncel bilgileri de edinebilmek gibi amaçlar doğrultusunda yerli ve yabancı tüm akademisyenleri ve lisans/lisansüstü öğrencileri bir araya getirerek bilimsel niteliği yüksek büyük bir platform sunan en önemli uluslararası etkinliklerin başında gelmektedir. Türk Fizik Derneğimiz tarafından her yıl düzenlenen yüksek katılımcı sayısına sahip Türk Fizik Derneği Uluslararası Fizik Kongresi bilimsel toplantısının 37.’si bu yıl, devam eden korona virüs salgını nedeniyle 01- 05 Eylül 2021 tarihleri arasında Bodrum Herodot Kültür Merkezi’nde hem yüz yüze hem de online olarak ZOOM uygulaması üzerinden gerçekleştirilecektir. Umuyoruz ki korona virüs salgını yapılan aşılarla tehdit olmaktan çıkar ve önümüzdeki yıllarda Türk Fizik Derneği Kongrelerimizi yüz yüze katılımla yapabiliriz. Her yıl Türk Fizik Derneği tarafından verilen ödüller Bodrum Herodot Kültür Merkezi’nde 1 Eylül 2021 tarihinde saat 09:00 da yapılacak olan Açılış Töreni içerisinde ödül sahiplerinin IX katılımıyla takdim edilecektir. Açılış töreni ve ödüllerin takdimi ZOOM üzerinden canlı olarak yayınlanacaktır. 2021 yılı Türk Fizik Derneği Ödül Sahipleri: 2021 YILI TÜRK FİZİK DERNEĞİ ONUR ÖDÜLÜ Sahipleri: Prof. Dr. Mehmet BİBER – Ardahan Üniversitesi Fizikçi Rektörü, Prof. Dr. Rıfat ÇAPAN – Balıkesir Üniversitesi, Prof. Dr. Serap DALGIÇ – Trakya Üniversitesi, Prof. Dr. Lütfü DEMİR – Atatürk Üniversitesi, Prof. Dr. Atilla EVCİN – Afyon Kocatepe Üniversitesi, Prof. Dr. Fahrettin GÖKTAŞ – Fırat Üniversitesi Fizikçi Rektörü, Prof. Dr. Zeynep GÜREL – Marmara Üniversitesi, Prof. Dr. Abdülhalik KARABULUT – Ağrı İbrahim Çeçen Üniversitesi Fizikçi Rektörü, Prof. Dr. Ayşen ÖZEL – İstanbul Üniversitesi, Prof. Dr. Merih SERİN – Yıldız Teknik Üniversitesi, Prof. Dr. Aysel KAYIŞ TOPAKSU – Çukurova Üniversitesi. 2021 YILI TÜRK FİZİK DERNEĞİ BASIN ÖZEL ONUR ÖDÜLÜ, Sözcü Gazetesinde yazdığı köşe yazıları ile bilime yapmış olduğu katkılarından dolayı Sultan UÇAR’a verilmiştir. 2021 YILI TÜRK FİZİK DERNEĞİ SANAYİCİ VE İŞ ADAMI ÖZEL ONUR ÖDÜLÜ, GES Teknoloji CEO’su olarak X Türkiye’nin çeşitli illerinde kurmuş olduğu Bilim Merkezlerinin yanı sıra, şu anda CEO’luğunu yaptığı VRLab Academy ile birlikte
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    Simulation Studies of the Mechanisms of Interaction between Carbon Nanotubes and Amino Acids by George Bassem Botros Abadir B.Sc., Ain Shams University, Cairo, Egypt, 2000 M.Sc., Ain Shams University, Cairo, Egypt, 2005 A THESIS SUBMITTED IN PARTIAL FULFILLMENT OF THE REQUIREMENTS FOR THE DEGREE OF DOCTOR OF PHILOSOPHY in The Faculty of Graduate Studies (Electrical and Computer Engineering) THE UNIVERSITY OF BRITISH COLUMBIA (Vancouver) August 2010 c George Bassem Botros Abadir 2010 Abstract In this thesis, molecular dynamics and ab initio density functional theory/non- equilibrium Green’s function simulations are used to study the interaction between carbon nanotubes and amino acids. Firstly, rules for the proper choice of the parameters used in these simulations are established. It is demonstrated how the improper choice of these parameters (particularly the basis set used in ab initio simulations) can lead to quantitatively and qualitatively erroneous conclusions regarding the bandgap of the nanotubes. It is then shown that the major forces responsible for amino-acid adsorp- tion on carbon nanotubes are van der Waals forces, and that hydrophobic interactions may accelerate the adsorption process, but are not necessary for it to occur. The mechanisms of interaction between carbon nanotubes and amino acids are elucidated. It is found that geometrical deformations do not play a major role in the sensing process, and that electrostatic inter- actions represent the major interaction mechanism between the tubes and amino acids. Fully metallic armchair tubes are found to be insensitive to various amino acids, while small-radius nanotubes are shown to be inade- quate for sensing in aqueous media, as their response to the motion of the atoms resulting from the immersion in water is comparable to that of an- alyte adsorption.
  • Newsletter 85

    Newsletter 85

    Ψk Newsletter AB INITIO (FROM ELECTRONIC STRUCTURE) CALCULATION OF COMPLEX PROCESSES IN MATERIALS Number 85 February 2008 Editor: Z. (Dzidka) Szotek Sponsored by: UK’s CCP9 E-mail: [email protected] and ESF Psi-k Programme 1 Contents 1 Editorial 4 2 General News 5 2.1 Psi-k Portal and Psi-k Mailing List . ........ 5 3 Psi-k School/Workshop/Conference Announcements 6 3.1 THIRD Psi-k/NANOQUANTA SCHOOL& WORKSHOP . 6 3.2 Psi-kTraining-MarieCurieSummerSchool . ........ 11 4 General School/Workshop/Conference Announcements 12 4.1 2nd International Workshop on “Ab initio Description of Iron and Steel (ADIS2008): MagnetismandPhaseDiagrams” . 12 4.2 TheCAMDSummerSchool............................. 13 4.3 International Center for Materials Research (ICMR) Summer School on Multi- ferroicMaterialsandBeyond . 16 4.4 15th WIEN2khands-onworkshop . 18 4.5 Meeting on Molecular Dynamics for Non-Adiabatic Processes ........... 19 4.6 12th European Conference ”Physics of Magnetism” . ........... 20 4.7 SymposiumG,EMRSFallMeeting. 21 4.8 Summer School on Ab Initio Modelling in Solid State Chemistry - MSSC2008 . 23 4.9 Computational Molecular Science 2008 . ......... 25 5 General Job Announcements 26 6 Abstracts 55 7 New Book Announcements 73 8 SCIENTIFIC HIGHLIGHT OF THE MONTH: Local Self-Interaction Cor- rection of a Scattering Resonance: The Atom in Jellium Model 74 1 Introduction 74 2 Local Self-interaction Correction (LSIC) 76 2 3 LSDA solution of an atom in jellium 77 4 LSIC solution for an atom in jellium 78 5 Self-interaction correction of scattering resonances for Ce in jellium 79 6 Effective Medium Theory of Ce metal 82 7 Conclusions 84 3 1 Editorial As we are currently trying to change the format of the future Psi-k newsletters, the present newsletter in a way already reflects this transition period.
  • Quantum Chemical Calculations of NMR Parameters

    Quantum Chemical Calculations of NMR Parameters

    Quantum Chemical Calculations of NMR Parameters Tatyana Polenova University of Delaware Newark, DE Winter School on Biomolecular NMR January 20-25, 2008 Stowe, Vermont OUTLINE INTRODUCTION Relating NMR parameters to geometric and electronic structure Classical calculations of EFG tensors Molecular properties from quantum chemical calculations Quantum chemistry methods DENSITY FUNCTIONAL THEORY FOR CALCULATIONS OF NMR PARAMETERS Introduction to DFT Software Practical examples Tutorial RELATING NMR OBSERVABLES TO MOLECULAR STRUCTURE NMR Spectrum NMR Parameters Local geometry Chemical structure (reactivity) I. Calculation of experimental NMR parameters Find unique solution to CQ, Q, , , , , II. Theoretical prediction of fine structure constants from molecular geometry Classical electrostatic model (EFG)- only in simple ionic compounds Quantum mechanical calculations (Density Functional Theory) (EFG, CSA) ELECTRIC FIELD GRADIENT (EFG) TENSOR: POINT CHARGE MODEL EFG TENSOR IS DETERMINED BY THE COMBINED ELECTRONIC AND NUCLEAR WAVEFUNCTION, NO ANALYTICAL EXPRESSION IN THE GENERAL CASE THE SIMPLEST APPROXIMATION: CLASSICAL POINT CHARGE MODEL n Zie 4 V2,k = 3 Y2,k ()i,i i=1 di 5 ATOMS CONTRIBUTING TO THE EFG TENSOR ARE TREATED AS POINT CHARGES, THE RESULTING EFG TENSOR IS THE SUM WITH RESPECT TO ALL ATOMS VERY CRUDE MODEL, WORKS QUANTITATIVELY ONLY IN SIMPLEST IONIC SYSTEMS, BUT YIELDS QUALITATIVE TRENDS AND GENERAL UNDERSTANDING OF THE SYMMETRY AND MAGNITUDE OF THE EXPECTED TENSOR ELECTRIC FIELD GRADIENT (EFG) TENSOR: POINT CHARGE MODEL n Zie 4 V2,k = 3 Y2,k ()i,i i=1 di 5 Ze V = ; V = 0; V = 0 2,0 d 3 2,±1 2,±2 2Ze V = ; V = 0; V = 0 2,0 d 3 2,±1 2,±2 3 Ze V = ; V = 0; V = 0 2,0 2 d 3 2,±1 2,±2 V2,0 = 0; V2,±1 = 0; V2,±2 = 0 MOLECULAR PROPERTIES FROM QUANTUM CHEMICAL CALCULATIONS H = E See for example M.