Prediction of Carbon Dioxide and Nitrogen-Based Compounds Under Pressure Using Density Functional Theory and Evolutionary Algorithm Bowen Huang
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(12) Patent Application Publication (10) Pub. No.: US 2015/0000118A1 ZHAO Et Al
US 2015 0000118A1 (19) United States (12) Patent Application Publication (10) Pub. No.: US 2015/0000118A1 ZHAO et al. (43) Pub. Date: Jan. 1, 2015 (54) METHOD FOR MANUFACTURING (52) U.S. Cl. GRAPHENE-INCORPORATED CPC ..................................... H0IM 10/04 (2013.01) RECHARGEABLE L-ION BATTERY USPC ......................... 29/623.3; 29/623.1; 29/623.5 (71) Applicants:XIN ZHAO, New York, NY (US); (57) ABSTRACT Minjie Li, New York, NY (US) A method for manufacturing a graphene-incorporated rechargeable Li-ion battery discloses a graphene-incorpo (72) Inventors: XIN ZHAO, New York, NY (US); rated rechargeable Li-ion battery with enhanced energy and Minjie Li, New York, NY (US) power delivery abilities. The method comprises the steps (a) fabricating a high-performance anode film based on graphene or graphene hybrid; (b) introducing a desired amount of (21) Appl. No.: 13/927,125 lithium into the anode material to produce a prelithiated graphene-based anode; (c) constructing a full cell utilizing a (22) Filed: Jun. 26, 2013 cathode film and the prelithiated anode film. The graphene based anodes incorporating exfoliated graphene layers over Publication Classification come the large irreversible capacity and initial lithium ion consumption upon pre-lithiation, and demonstrate remark (51) Int. Cl. ably enhanced specific capacity and rate capability over con HIM I/04 (2006.01) ventional anodes. Patent Application Publication Jan. 1, 2015 Sheet 1 of 4 US 2015/0000118A1 Figure 1A Figure 1B 20 Figure 2. Patent Application Publication Jan. 1, 2015 Sheet 2 of 4 US 2015/0000118A1 Graphene nanoplatelet Partially oxidized GP Molecule intercalation Further exfoliation Xaaaaad Wash and dry Partially oxidized few-layer Gnp Mixing with conductive additive and binder Formulated Gnp anode Lithiation Prelithiated Gnp anode Figure 3. -
United States Patent (19) (11) Patent Number: 4,859,572 Farid Et Al
United States Patent (19) (11) Patent Number: 4,859,572 Farid et al. (45) Date of Patent: Aug. 22, 1989 54 DYE SENSTIZED PHOTOGRAPHIC IMAGING SYSTEM FOREIGN PATENT DOCUMENTS 0223587A 5/1987 European Pat. Off, . (75) Inventors: Samir Y. Farid; Roger E. Moody, 2083832A 3/1982 United Kingdom . both of Rochester, N.Y. OTHER PUBLICATIONS (73) Assignee: Eastman Kodak Company, Volman et al., Advances in Photochemistry, vol. 13, in the Rochester, N.Y. chapter titled "Dye Sensitized Photopolymerization' 21 Appl. No.: 189,002 by D. F. Eaton, pp. 427 to 488, John Wiley & Sons (1986). 22) Filed: May 2, 1988 Farid et al., U.S. Ser. Nos. 933,712, 933,658,933,660, 51 Int. Cl." ................................................ G03C 1/68 and 933,657, all filed Nov. 21, 1986, and commonly (52) U.S. Cl. ..... ... 430/281; 430/914; assigned (Now issued as Farid et al U.S. Pat. Nos. 430/915; 430/916; 522/25; 522/26; 522/27; 4,743,528; 4,743,529; 4,743,530; and 4,743,531). 522/28; 522/31 Primary Examiner-Paul R. Michl (58) Field of Search ............... 430/915, 281, 916,914; Assistant Examiner-C. D. R. Dee 522/25, 28, 63, 27, 26, 31 Attorney, Agent, or Firm-Carl O. Thomas 56) References Cited (57) ABSTRACT U.S. PATENT DOCUMENTS A photographic imaging system is disclosed comprised 4,050,934 9/1977 Turner .................................. 96/1 R of a hardenable organic component containing ethyl 4,289,842 9/1981 Tan et al. ... ... 430/270 enic unsaturation sites and an initiator system for ethyl 4,307,182 12/1981 Dalzell et al. -
Electronic Structure, Magnetic Ordering and Phonons in Molecules and Solids
Electronic structure, magnetic ordering and phonons in molecules and solids Von der Fakultat¨ fur¨ Chemie und Physik der TU Bergakademie Freiberg angenommene Habilitationsschrift zur Erlangung des akademischen Grades doctor rerum naturalium habilitatus Dr. rer. nat. habil. vorgelegt von Dr. rer. nat. Jens Kortus geboren am 1. Oktober 1967 in Potsdam eingereicht am 21. Marz¨ 2003 Gutachter: Prof. Dr. rer. nat. habil. Jochen Monecke, Freiberg Prof. Dr. rer. nat. Ole K. Andersen, Stuttgart Prof. Dr. rer. nat. habil. Gotthard Seifert, Dresden Tag der Verleihung: 9. Dezember 2003 Contents Preface 6 1 Introduction to DFT 7 1.1 Kohn-Sham equation . 8 1.2 The exchange-correlation energy . 9 1.2.1 Local Spin Density Approximation: LSDA . 9 1.2.2 Generalized Gradient Approximations: GGA . 10 1.3 Basis Set Expansion . 10 1.4 NRLMOL implementation . 11 1.4.1 Calculation of vibrational properties . 13 2 Applications 15 2.1 The superconductor MgB . 15 2.1.1 Electronic structure . 16 2.1.2 de Haas-van Alphen effect . 18 2.1.3 Angle resolved photoemission spectroscopy . 19 2.1.4 X-ray spectroscopy . 21 2.1.5 What is special about MgB ? . 21 2.2 Electric field gradients . 22 2.3 Vibrational properties . 25 2.3.1 Host guest interaction in a clathrate . 25 2.3.2 Octanitrocubane . 27 2.3.3 Azidopentazole . 30 2.4 Magnetic ordering . 31 ¤ 2.4.1 Magnetic and vibrational properties of the Fe ¡£¢ O cluster . 31 ¦ 2.4.2 Magnetic moment and anisotropy in Fe ¥ Co clusters . 33 2.5 Molecular magnets . 35 2.5.1 Spin-orbit coupling and magnetic anisotropy energy . -
Ocean Storage
277 6 Ocean storage Coordinating Lead Authors Ken Caldeira (United States), Makoto Akai (Japan) Lead Authors Peter Brewer (United States), Baixin Chen (China), Peter Haugan (Norway), Toru Iwama (Japan), Paul Johnston (United Kingdom), Haroon Kheshgi (United States), Qingquan Li (China), Takashi Ohsumi (Japan), Hans Pörtner (Germany), Chris Sabine (United States), Yoshihisa Shirayama (Japan), Jolyon Thomson (United Kingdom) Contributing Authors Jim Barry (United States), Lara Hansen (United States) Review Editors Brad De Young (Canada), Fortunat Joos (Switzerland) 278 IPCC Special Report on Carbon dioxide Capture and Storage Contents EXECUTIVE SUMMARY 279 6.7 Environmental impacts, risks, and risk management 298 6.1 Introduction and background 279 6.7.1 Introduction to biological impacts and risk 298 6.1.1 Intentional storage of CO2 in the ocean 279 6.7.2 Physiological effects of CO2 301 6.1.2 Relevant background in physical and chemical 6.7.3 From physiological mechanisms to ecosystems 305 oceanography 281 6.7.4 Biological consequences for water column release scenarios 306 6.2 Approaches to release CO2 into the ocean 282 6.7.5 Biological consequences associated with CO2 6.2.1 Approaches to releasing CO2 that has been captured, lakes 307 compressed, and transported into the ocean 282 6.7.6 Contaminants in CO2 streams 307 6.2.2 CO2 storage by dissolution of carbonate minerals 290 6.7.7 Risk management 307 6.2.3 Other ocean storage approaches 291 6.7.8 Social aspects; public and stakeholder perception 307 6.3 Capacity and fractions retained -
High Energy Materials Related Titles
Jai Prakash Agrawal High Energy Materials Related Titles M. Lackner, F. Winter, A.K. Agrawal M. Hattwig, H. Steen (Eds.) (Eds.) Handbook of Explosion Prevention Handbook of Combustion and Protection 5 Volumes 2004 2010 ISBN: 978-3-527-30718-0 ISBN: 978-3-527-32449-1 R. Meyer, J. Köhler, A. Homburg R. Meyer, J. Köhler, A. Homburg Explosivstoffe Explosives 2008 2007 ISBN: 978-3-527-32009-7 ISBN: 978-3-527-31656-4 J.P. Agrawal, R.D. Hodgson N. Kubota Organic Chemistry of Explosives Propellants and Explosives Thermochemical Aspects of 2007 ISBN: 978-0-470-02967-1 Combustion 2007 ISBN: 978-3-527-31424-9 U. Teipel (Ed.) Energetic Materials Particle Processing and Characterization 2005 ISBN: 978-3-527-30240-6 Jai Prakash Agrawal High Energy Materials Propellants, Explosives and Pyrotechnics The Author All books published by Wiley-VCH are carefully produced. Nevertheless, authors, editors, and Dr. Jai Prakash Agrawal publisher do not warrant the information C Chem FRSC (UK) contained in these books, including this book, to Former Director of Materials be free of errors. Readers are advised to keep in Defence R&D Organization mind that statements, data, illustrations, DRDO Bhawan, New Delhi, India procedural details or other items may [email protected] inadvertently be inaccurate. Library of Congress Card No.: applied for Sponsored by the Department of Science and Technology under its Utilization of Scientifi c British Library Cataloguing-in-Publication Data Expertise of Retired Scientists Scheme A catalogue record for this book is available from the British Library. Bibliographic information published by the Deutsche Nationalbibliothek The Deutsche Nationalbibliothek lists this publication in the Deutsche Nationalbibliografi e; detailed bibliographic data are available on the Internet at http://dnb.d-nb.de. -
Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc
Metal-Metal (MM) Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc Richard H. Duncan Lyngdoh*,a, Henry F. Schaefer III*,b and R. Bruce King*,b a Department of Chemistry, North-Eastern Hill University, Shillong 793022, India B Centre for Computational Quantum Chemistry, University of Georgia, Athens GA 30602 ABSTRACT: This survey of metal-metal (MM) bond distances in binuclear complexes of the first row 3d-block elements reviews experimental and computational research on a wide range of such systems. The metals surveyed are titanium, vanadium, chromium, manganese, iron, cobalt, nickel, copper, and zinc, representing the only comprehensive presentation of such results to date. Factors impacting MM bond lengths that are discussed here include (a) n+ the formal MM bond order, (b) size of the metal ion present in the bimetallic core (M2) , (c) the metal oxidation state, (d) effects of ligand basicity, coordination mode and number, and (e) steric effects of bulky ligands. Correlations between experimental and computational findings are examined wherever possible, often yielding good agreement for MM bond lengths. The formal bond order provides a key basis for assessing experimental and computationally derived MM bond lengths. The effects of change in the metal upon MM bond length ranges in binuclear complexes suggest trends for single, double, triple, and quadruple MM bonds which are related to the available information on metal atomic radii. It emerges that while specific factors for a limited range of complexes are found to have their expected impact in many cases, the assessment of the net effect of these factors is challenging. -
Emission Load of Car Service Interiors
Vol. 62, 2016 (3): 122–128 Res. Agr. Eng. doi: 10.17221/5/2015-RAE Emission load of car service interiors I. Vitázek1, D. Michalíková1, B. Vitázková2, J. Klúčik1 1Department of Transport and Handling, Faculty of Engineering, Slovak University of Agriculture in Nitra, Nitra, Slovak Republic 2Department of Machines and Production Systems, Faculty of Engineering, Slovak University of Agriculture in Nitra, Nitra, Slovak Republic Abstract Vitázek I., Michalíková D., Vitázková B., Klúčik J. (2016): Emission load of car service interiors. Res. Agr. Eng., 62: 122–128. Car service centres are specific in terms of production of pollutants. The aim of the paper is to assess the quality of indoor environment of car service interiors with respect to the safe range of oxocarbon emission limits, concentration of gaseous and solid aerosols of selected chemical pollutants and occupational noise exposure. Measurements of concen- tration and exposure time indicated that the permitted limits were kept. CO concentration reached values in the range from 0 to 10 ppm, CO2 concentration was observed in the range from 493 to 967 ppm. Concentration of solid aerosol of polyester bitumen reached the maximum value of 0.37 mg/m3, while for gaseous aerosol (e.g. toluene) it equalled 8.114 mg/m3. Measurements of chemical factors were carried out and evaluated by companies with appropriate accredi- tation. Occupational Exposure Limits (OELs) were higher in case of all selected substances. OEL was not demonstrably exceeded at any chemical factor. Noise emissions approached the limit values; therefore, hearing protection is required. Keywords: indoor environment; gaseous emissions; chemical factor; emission limits; noise When undertaking the occupation, time spent in climate of workplaces, residential premises and the workplace may add up to more than a half of the other spaces. -
Titanium Dioxide Production Final Rule: Mandatory Reporting of Greenhouse Gases
Titanium Dioxide Production Final Rule: Mandatory Reporting of Greenhouse Gases Under the Mandatory Reporting of Greenhouse Gases (GHGs) rule, owners or operators of facilities that contain titanium dioxide production processes (as defined below) must report emissions from titanium dioxide production and all other source categories located at the facility for which methods are defined in the rule. Owners or operators are required to collect emission data; calculate GHG emissions; and follow the specified procedures for quality assurance, missing data, recordkeeping, and reporting. How Is This Source Category Defined? The titanium dioxide production source category consists of any facility that uses the chloride process to produce titanium dioxide. What GHGs Must Be Reported? Each titanium dioxide production facility must report carbon dioxide (CO2) process emissions from each chloride process line. In addition, each facility must report GHG emissions for other source categories for which calculation methods are provided in the rule. For example, facilities must report CO2, nitrous oxide (N2O), and methane (CH4) emissions from each stationary combustion unit on site by following the requirements of 40 CFR part 98, subpart C (General Stationary Fuel Combustion Sources). Please refer to the relevant information sheet for a summary of the rule requirements for calculating and reporting emissions from any other source categories at the facility. How Must GHG Emissions Be Calculated? Reporters must calculate CO2 process emissions using one of two methods, as appropriate: • Installing and operating a continuous emission monitoring system (CEMS) according to the requirements specified in 40 CFR part 98, subpart C. • Calculating the process CO2 emissions for each process line using monthly measurements of the mass and carbon content of calcined petroleum coke. -
Recent Advances in Tio2-Based Photocatalysts for Reduction of CO2 to Fuels
nanomaterials Review Recent Advances in TiO2-Based Photocatalysts for Reduction of CO2 to Fuels 1,2, 3, 4 5 Thang Phan Nguyen y, Dang Le Tri Nguyen y , Van-Huy Nguyen , Thu-Ha Le , Dai-Viet N. Vo 6 , Quang Thang Trinh 7 , Sa-Rang Bae 8, Sang Youn Chae 9,* , Soo Young Kim 8,* and Quyet Van Le 3,* 1 Laboratory of Advanced Materials Chemistry, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City 700000, Vietnam; [email protected] 2 Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City 700000, Vietnam 3 Institute of Research and Development, Duy Tan University, Da Nang 550000, Vietnam; [email protected] 4 Key Laboratory of Advanced Materials for Energy and Environmental Applications, Lac Hong University, Bien Hoa 810000, Vietnam; [email protected] 5 Faculty of Materials Technology, Ho Chi Minh City University of Technology (HCMUT), Vietnam National University–Ho Chi Minh City (VNU–HCM), 268 Ly Thuong Kiet, District 10, Ho Chi Minh City 700000, Vietnam; [email protected] 6 Center of Excellence for Green Energy and Environmental Nanomaterials (CE@GrEEN), Nguyen Tat Thanh University, 300A Nguyen Tat Thanh, District 4, Ho Chi Minh City 755414, Vietnam; [email protected] 7 Cambridge Centre for Advanced Research and Education in Singapore (CARES), Campus for Research Excellence and Technological Enterprise (CREATE), 1 Create Way, Singapore 138602, Singapore; [email protected] 8 Department of Materials Science and Engineering, Korea University, 145 Anam-ro, Seongbuk-gu, Seoul 02841, Korea; [email protected] 9 Department of Materials Science, Institute for Surface Science and Corrosion, University of Erlangen-Nuremberg, Martensstrasse 7, 91058 Erlangen, Germany * Correspondence: [email protected] (S.Y.C.); [email protected] (S.Y.K.); [email protected] (Q.V.L.); Tel.: +42-01520-2145321 (S.Y.C.); +82-109-3650-910 (S.Y.K.); +84-344-176-848 (Q.V.L.) These authors contributed equally to this work. -
Chocs FOCUS N°6 [PDF
CHOCS N°6 FOCUSACTUALITÉS SCIENTIFIQUES À LA DIRECTION DES APPLICATIONS MILITAIRES NOVEMBRE 2019 LA CHIMIE AU CŒUR DES ENJEUX DU FUTUR 3ES JOURNÉES DE LA CHIMIE AU CEA – DAM SOMMAIRE AVANT-PROPOS ANALYSES ET 01 M. LEROY 26 INSTRUMENTATION 26. Caractérisation de formulations INTRODUCTION énergétiques pré- et post-détonation 02 G. BOURGÈS M. C. BRIDOUX, G. GAIFFE, R. B. COLE, X. ARCHER 28. Spectrométrie d’émission appliquée CHIMIE à la mesure de la composition chimique 04 ET PROCÉDÉS des produits de détonation S. PŒUF, G. BAUDIN, M. GENETIER, A. OSMONT, A. LEFRANÇOIS, A. CHINNAYYA 04. Propriétés thermodynamiques du plutonium dans les milieux fluorés fondus 30. Vers une spectrométrie de masse de terrain J. CLAQUESIN, O. LEMOINE, G. BOURGÈS, L. MASSOT, M. GIBILARO, P. CHAMELOT F. PROGENT, A. SONNETTE, S. VIGNE, P.-E. BUTHIER, J. TUPINIER, T. ALAVA 06. Préparation de composites à matrice 32. Mesures de données nucléaires à l’aide céramique par la voie gaz d’une cible active scintillante – Exemple G. L. VIGNOLES, A. ALLEMAND, G. CHOLLON, A. DELEHOUZE, S. JACQUES, de mesure sur la fission spontanée Y. LEPETITCORPS, L. MAILLE, P. DAVID G. BÉLIER, J. AUPIAIS, G. SIBBENS, A. MOENS, D. VANLEEUW 08. Voie de synthèse pour de nouveaux 34. Étude des gaz émis par une batterie Li-ion pentazoles soumise à une surcharge C.-N. NARBONI, G. JACOB, L. EL KAIM Y. FERNANDES, A. BRY, S. DE PERSIS 10. Séparation des isotopes de l’hydrogène sur zéolithes faujasites SIMULATION M. GIRAUDET, M. MACAUD, E. PICHOT, I. BEZVERKHYY, C. DIRAND, J.-P. BELLAT 36 NUMÉRIQUE 12. Étude des mécanismes de croissance 36. -
Carbon Dioxide Exposure Effects – Fact Sheet
CARBON DIOXIDE EXPOSURE EFFECTS – FACT SHEET Studies by NIOSH in 1976 dispelled the myth that carbon dioxide is an asphyxiant gas and only causes adverse health effects when it displaces oxygen. Symptoms of overexposure by inhalation include dizziness, headache, nausea, rapid breathing, shortness of breath, deeper breathing, increased heart rate (tachycardia), eye and extremity twitching, cardiac arrhythmia, memory disturbances, lack of concentration, visual and hearing disturbances (including photophobia, blurred vision, transient blindness, hearing loss and ringing in the ears), sweating, restlessness, vomiting, shaking, confusion, flushed skin, panic, parathesis (a sensation of numbness in the extremities), disorientation, convulsions, unconsciousness, coma, and death. CO2 Duration Physiological Impact/Health Effect Concentration 1,000 ppm Less than Impairs judgment, decision-making ability, and thinking skills on a 2½ hrs. short-term basis, even for healthy individuals. 2,500 ppm Less than Many individuals are rendered cognitively marginal or 2½ hrs. dysfunctional. 5,000 ppm with Headache, lethargy, mental slowness, emotional irritation, and 20.9% Oxygen sleep disruption. 6% 1-2 mins. Hearing and visual disturbances 7% (70,000 ppm) 5 mins. death with 20.9% Oxygen 10% to 15% Dizziness, drowsiness, severe muscle twitching, unconsciousness and death within a few minutes. Within 1 Loss of controlled and purposeful activity, unconsciousness, coma, 17% to 30% min. convulsions, and death 30% carbon 30 secs. Unconsciousness, with some subjects having seizures that were dioxide, with 70% characterized as decerebrate (no cerebral functioning). oxygen Even though oxygen is necessary to carry out cell functions, it is not the lack of oxygen that stimulates breathing. Breathing is stimulated by an excess of CO2. -
Some Unusual, Astronomically Significant Organic Molecules
'lL-o Thesis titled: Some Unusual, Astronomically Significant Organic Molecules submitted for the Degree of Doctor of Philosophy (Ph,D.) by Salvatore Peppe B.Sc. (Hons.) of the Department of Ghemistty THE UNIVERSITY OF ADELAIDE AUSTRALIA CRUC E June2002 Preface Gontents Contents Abstract IV Statement of Originality V Acknowledgments vi List of Figures..... ix 1 I. Introduction 1 A. Space: An Imperfect Vacuum 1 B. Stellff Evolution, Mass Outflow and Synthesis of Molecules 5 C. Astronomical Detection of Molecules......... l D. Gas Phase Chemistry.. 9 E. Generation and Detection of Heterocumulenes in the Laboratory 13 L.2 Gas Phase Generation and Characterisation of Ions.....................................16 I. Gas Phase Generation of Ions. I6 A. Positive Ions .. I6 B. Even Electron Negative Ions 17 C. Radical Anions 2t tr. Mass Spectrometry 24 A. The VG ZAB 2}lF Mass Spectrometer 24 B. Mass-Analysed Ion Kinetic Energy Spectrometry......... 25 III. Characterisation of Ions.......... 26 A. CollisionalActivation 26 B. Charge Reversal.... 28 C. Neutralisation - Reionisation . 29 D. Neutral Reactivity. JJ rv. Fragmentation Behaviour ....... 35 A. NegativeIons.......... 35 Preface il B. Charge Inverted Ions 3l 1.3 Theoretical Methods for the Determination of Molecular Geometries and Energetics..... ....o........................................ .....39 L Molecular Orbital Theory........ 39 A. The Schrödinger Equation.... 39 B. Hartree-Fock Theory ..44 C. Electron Correlation ..46 D. Basis sets............ .51 IL Transition State Theory of Unimolecular Reactions ......... ................... 54 2. Covalently Bound Complexes of CO and COz ....... .........................58 L Introduction 58 tr. Results and Discussion........... 59 Part A: Covalently bound COz dimers (OzC-COr)? ............ 59 A. Generation of CzO¿ Anions 6I B. NeutralCzO+........