Foundations of molecular modeling and simulation: proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23 - 28, 2000
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| Format: | Tagungsbericht Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
New York
American Institute of Chemical Engineers
2001
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| Schriftenreihe: | AIChE symposium series
325 = vol. 97 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | X, 328 S. graph. Darst. |
| ISBN: | 0816908397 |
Internformat
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| adam_text | ALCHE SYMPOSIUM SERIES NO. 325 VOLUME 97, 2001 FOUNDATIONS OF MOLECULAR
MODELING AND SIMULATION PROCEEDINGS OF THE FIRST INTERNATIONAL
CONFERENCE ON MOLECULAR MODELING AND SIMULATION KEYSTONE, COLORADO, JULY
23-28,2000 EDITORS PETER T. CUMMINGS UNIVERSITY OF TENNESSEE PHILLIP R.
WESTMORELAND UNIVERSITY OF MASSACHUSETTS PRODUCTION EDITOR, CACHE
PUBLICATIONS BRICE CARNAHAN UNIVERSITY OF MICHIGAN CACHE AMERICAN
INSTITUTE OF CHEMICAL ENGINEERS 2001 TABLE OF CONTENTS INVITED PAPERS
APPLICATIONS IN INDUSTRY SURFACE STRUCTURE AND REACTIVITY IN A COMPLEX
ENVIRONMENT 1 ANNE M. CHAKA, XIAO-GANG WANG, AND MATTHIAS SCHEFFLER
MOLECULAR MODELING AND SIMULATION OF CROP-PROTECTION CHEMICALS 9 DANIEL
A. KLEIER CHEMICAL AND MATERIALS SIMULATION AT FORD MOTOR COMPANY 19 W.
F. SCHNEIDER, K. C. HASS, M. L. GREENFIELD, C. WOLVERTON, A. BOGICEVIC,
D. J. MANN, AND E. B. STECHEL APPLYING THEORY MOLECULAR SIMULATION: SOME
RECENT APPLICATIONS TO PHASE AND CHEMICAL EQUILIBRIA 26 KEITH E. GUBBINS
BRIDGING LENGTH SCALES IN SIMULATIONS OF VAPOR PHASE DEPOSITION
PROCESSES 35 * KLAVS F. JENSEN, UWE HANSEN, SETH T. RODGERS, AND RAJESH
VENKATARAMANI MODELING OF POLYMERS TOWARDS MULTISCALE SIMULATIONS OF
FILLED AND NANOFIUED POLYMERS 44 SHARON C. GLOTZER AND FRANCIS W. STARR
BIOLOGICAL APPLICATIONS MULTISCALE MODELING OF LARGE BIO MOLECULES 54
GARY A. HUBER FORCE FIELDS AND MOLECULAR SIMULATIONS FORCE-FIELD
DEVELOPMENT FOR SIMULATIONS OF CONDENSED PHASES 61 A.*Z. PANAGIOTOPOULOS
TABLE OF CONTENTS KINETICS AND REACTION ENGINEERING MOLECULAR-SCALE
MODELING OF REACTIONS AND SOLVATION 71 DONALD G. TRUHLAR DEVELOPMENT AND
APPLICATION OF DETAILED KINETIC MECHANISMS FOR FREE RADICAL SYSTEMS 84
ANTHONY M. DEAN VISIONS OF THE PRESENT AND FUTURE / HIGH-PERFORMANCE
COMPUTING TODAY 96 JACK DONGARRA, HANS MEUER, HORST SIMON, AND ERICH
STROHMAIER RIDING THE COMPUTING TIDAL WAVE: A VIEW FROM COMPUTATIONAL
MOLECULAR SCIENCE 101 THORN H. DUNNING, JR. AND ROBERT J. HARRISON
CONCEPTUAL DESIGN OF CHEMICAL PROCESSES: OPPORTUNITIES FOR MOLECULAR
MODELING 120 MICHAEL F. DOHERTY CONTRIBUTED PAPERS CHEMICAL REACTIONS
AND SURFACE CHEMISTRY PERICYCLIC REACTIONS IN THERMAL PYROLYSIS OF
POLYCARBODIIMIDE 127 KARIN ROTEM AND PHILLIP R. WESTMORELAND CATALYSIS
FROM FIRST PRINCIPLES 131 M. MAVRIKAKIS AND J. K. NORSKOV MOLECULAR
SIMULATION FOR METHANOL SYNTHESIS IN SUPERCRITICAL N-HEXANE 135 XIAOGANG
ZHANG, BUXING HAN, YONGWANG LI, BING ZHONG, AND SHAOYI PENG MOLECULAR
DYNAMICS SIMULATION OF THE REACTION OF H AND S1H3 RADICALS WITH
HYDROGENATED SILICON SURFACE 139 MASAHIKO HIRAO, SHINYA MURAMATSU, AND
MASATOSHI SHIMADA MODELING RESID HYDROPROCESSING WITH
TETRACHLOROALUMINATE CATALYSTS USING COMPUTATIONAL CHEMISTRY 143 MARK A.
PLUMMER VI TABLE OF CONTENTS MOLECULAR MODELING METHODS SIMPLE MODEL FOR
INSERTION/DELETION ASYMMETRY OF FREE-ENERGY CALCULATIONS 146 NANDOU LU
AND DAVID A. KOFKE MOLECULAR SIMUATIONS FOR ACETONITRILE AND METHANOL
BASED ON AB INITIO PLUS POLARIZABLE POTENTIAL 150 AMADEU K. SUM AND
STANLEY I. SANDIER BRIDGING THE GAP OF MULTIPLE SCALES: FROM
MICROSCOPIC, TO MESOSCOPIC, TO MACROSCOPIC MODELS 155 S. RAIMONDEAU, P.
AGHALAYAM, M. A. KATSOULAKIS, AND D. G. VLACHOS MULTI-STEP POTENTIAL
MODELING OF METHANE BY DMD/TPT : 159 J. RICHARD ELLIOTT, JR. AND JINGYU
CUI LIQUID MIXTURE ACTIVITY COEFFICIENT PREDICTION VIA OSMOTIC MOLECULAR
DYNAMICS 163 PAUL S. CROZIER AND RICHARD L. ROWLEY PREDICTING ACTIVITY
COEFFICIENTS THROUGH GLOBAL OPTIMIZATION 167 AILEEN CHEUNG, CLAIRE S.
ADJIMAN, PETR KOLAR, AND TAKESHI ISHIKAWA PARTIAL DERIVATIVES OF
MOLECULAR DYNAMICS CALCULATIONS 172 JELENA STEFANOVIC, BRUNO FOUCHET,
AND CONSTANTINOS C. PANTELIDES GENERATING MOLECULAR STRUCTURES HAVING
SPECIFIC PROPERTIES WITHOUT SUFFERING FROM COMBINATORIAL EXPLOSION 176
PETER M. HARPER AND RAFIQUL GANI RELATIONSHIP BETWEEN TOXICITY AND
ELECTRONIC STRUCTURES OF DIOXINS: DFT AND NEURAL-NETWORK APPROACHES 180
SATOSHI ITOH, HEIHACHIRO UEKI, MASAO ARAI, KAZUAKI KOBAYASHI, AND UMPEI
NAGASHIMA PHASE EQUILIBRIA SELF-ASSEMBLY OF REVERSE MICELLES BY
MOLECULAR DYNAMICS SIMULATION 183 H. D. COCHRAN, S. SALANIWAL, S. T.
CUI, AND P. T. CUMMINGS PHASE EQUILIBRIA OF MULTICOMPONENT SYSTEMS USING
PARALLEL MOLECULAR DYNAMICS ALGORITHMS 187 LEV D. GELB, MARIA E. SUAREZ,
AND ERICH A. MIILLER PREDICTION OF THERMOPHYSICAL PROPERTIES OF MIXTURES
USING MOLECULAR SIMULATIONS BASED ON DENSITY FUNCTIONAL THEORY 191
MAURIZIO FERMEGLIA, SABRINA PRICL, AND ANDREAS KLAMT COMPLETE PHASE
DIAGRAMS FOR B INARY MIXTURES VIA GIBBS-DUHEM INTEGRATION 195 MONICA R.
HITCHCOCK AND CAROL K. HALL VN TABLE OF CONTENTS TRANSPORT PROCESSES
DETERMINING THE PRESSURE-VISCOSITY COEFFICIENT BY MOLECULAR SIMULATION
199 CLARE MCCABE, PETER T. CUMMINGS, SHENGTING CUI, PETER A. GORDON, AND
ROLAND B. SAEGER STRUCTURE AND SLIDING FRICTION OF ADSORBED
FRICTION-MODIFIER ADDITIVES 203 MICHAEL L. GREENFIELD AND HIROKO OHTANI
ATOMIC SCALE FRICTION OF SELF-ASSEMBLED MONOLAYERS BY HYBRID MOLECULAR
SIMULATIONS 20^ SHAOYI JIANG AND YONGSHENG LENG DISAPPEARING MINIMA OF
ENERGY LANDSCAPES UNDER STRESS 212 DANIEL J. LACKS A NOVEL PROTOCOL FOR
SIMULATION OF HIGHLY VISCOUS MOLECULAR SYSTEMS 216 JERRY W. JENKINS AND
PETER J. LUDOVICE THERMAL CONDUCTIVITY SIMULATION USING HEAT RESERVOIRS
221 JURIVAN RATANAPISIT, JAMES F. ELY, DENNIS J. ISBISTER, AND ANDRAS
BARANYAI TRANSPORT AND EQUILIBRIUM PROPERTIES OF LARGE GLOBULAR
MOLECULES 226 LYDIA ZARKOVA, PETER PIRGOV, AND UWE HOHM POLYMERS AND
COMPLEX FLUIDS 8 COMPUTER SIMULATION OF ORGANOSILANE-BASED COATING
AGENTS 230 ROBERT A. HAYES, GRAEME W. WATSON, DAVID J. WILLOCK, AND
HYWEL EDWARDS SIMULATION STUDY OF CRYSTALLIZATION AND MECHANICAL
STABILITY OF PARTICLE GELS 234 DANIAL MACHSYAD AND DOMINIC TILDESLEY
MOLECULAR MODELING STUDIES ON THE CONFORMATIONAL PROPERTIES OF
POLYCARBONATES 239 M. S. SULATHA, R. VETRIVEL, AND S. SIVARAM FIRST
PRINCIPLES INVESTIGATIONS OF MECHANICAL AND THERMAL PROPERTIES OF
SILICON OXIDE - SILICON ION IMPLANTED TITANIUM INTERFACES 244 F.
TSOBNANG, I. LADO, A. MAVROMARAS, A. MOORMANN, AND L. WEHNERT THE MONTE
CARLO AND MOLECULAR DYNAMICS STUDY FOR THE COLOR REWRITABLE FILMS 247
HAJIME OKAJIMA, TATSUYA KAWAMURA, CHIKARA KONGO, YASUAKI HIWATARI,
NAOHITO URAKAMI, RYOKO HAYASHI, AND KOICHI KATO VIN TABLE OF CONTENTS
AQUEOUS SYSTEMS MOLECULAR DYNAMICS SIMULATION OF LAYERED DOUBLE
HYDROXIDES 251 ANDREY G. KALINICHEV, JIANWEI WANG, R. JAMES KIRKPATRICK,
AND RANDALL T. CYGAN A MECHANISTIC STUDY OF LOW-DOSAGE INHIBITORS OF
CLATHRATE HYDRATE FORMATION 256 M. T. STORR, P. M. RODGER, J.-P.
MONTFORT, AND L. JUSSAUME MOLECULAR-LEVEL INSIGHTS INTO CHEMICAL
REACTIONS IN HIGH-TEMPERATURE WATER 260 NAOKO AKIYA AND PHILLIP SAVAGE
WATER IN POROUS CARBONS: A SIMULATION_STUDY 264 JOHN K. BRENNAN, KENDALL
T. THOMSON, AND KEITH E. GUBBINS GIBBS ENSEMBLE SIMULATION OF WATER IN
SPHERICAL CAVITIES 269 I. BROVCHENKO, A. GEIGER, AND D. PASCHEK
POSITIONAL AND ORIENTATIONAL CONFIGURATIONAL TEMPERATURES FROM COMPUTER
SIMULATION 273 A. A. CHIALVO, J. M. SIMONSON, P. G. KUSALIK, AND P. T.
CUMMINGS 7I-HYDROGEN BONDING OF INDOLE AND WATER , 276 KEN R. F. SOMERS,
LUC G. VANQUICKENBORNE, AND ARNOUT CEULEMANS AB INITIO MOLECULAR
DYNAMICS SIMULATIONS OF AN OH RADICAL/ OH ANION WITH A SOLVATED
FORMALDEHYDE MOLECULE 280 HIDEAKI TAKAHASHI, TAKUMI HORI, TADAFUMI
WAKABAYASHI, AND TOMOSHIGE NITTA BIOLOGICAL SYSTEMS BINDING FREE ENERGY
CALCULATIONS FOR BENZAMIDINE-TRYPSIN COMPLEXES 283 YIANNIS KAZNESSIS,
LAKSHMI NARASIMHAN, AND MARK SNOW I MICROPOROUS MATERIALS MOLECULAR
SIMULATION FOR ADSORPTION OF HALOCARBONS IN HIGH-SILICA ZEOLITE 288
KAZUYUKI CHIHARA, RYUICHI KAMIYAMA, HIROTAKA MANGYO, MASAKI OMOTE,
CAROLINE F. MELLOT, AND ANTHONY K. CHEETHAM SIMULATIONS OF CAPILLARY
CONDENSATION IN POROUS GLASSES 292 LEV D. GELB AND KEITH E. GUBBINS
GROUP-CONTRIBUTION THEORY FOR COADSORPTION OF GASES AND VAPORS ON SOLID
SURFACES .... 296 M. DOUGLAS LEVAN AND GIUSEPPE PIGORINI MONTE CARLO
STUDY OF CONFINEMENT EFFECTS ON ZEOLITE CRACKING MECHANISMS 300 MICHAEL
D. MACEDONIA AND EDWARD J. MAGINN IX TABLE OF CONTENTS STRUCTURE AND
ULTRAVIOLET/VISIBLE SPECTRA OF COBALT-EXCHANGED FERRIERITE: A
COMPUTATIONAL STUDY 304 SCOTT A. MCMILLAN, LINDA J. BROADBELT, AND
RANDALL Q. SNURR MOLECULAR MODELING OF MULTICOMPONENT DIFFUSION IN
ZEOLITES 309 RANDALL Q. SNURR, AMIT GUPTA, AND MARTIN J. SANBORN QUANTUM
CALCULATIONS AND CAR-PARRINELLO SIMULATIONS OF PROCESSES IN THE ZEOLITE
CHABAZITE 313 CLAUDIU A. GIURUMESCU AND BERNHARDT L. TROUT MOLECULAR
MODEL OF Y-ALUMINA: NITROGEN ADSORPTION AND PORE SIZE DISTRIBUTION 317
S. FIGUEROA-GERSTENMAIER, L. F. VEGA, F. J. BIAS, AND K. E. GUBBINS
AUTHOR INDEX 321 SUBJECT INDEX 325
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| spelling | Foundations of molecular modeling and simulation proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23 - 28, 2000 New York American Institute of Chemical Engineers 2001 X, 328 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier AIChE symposium series 325 = vol. 97 Molecular modelling gtt Simulatiemodellen gtt Structuur-activiteit-relatie gtt Molecular structure Computer simulation Congresses Molecules Models Computer simulation Congresses Molekulardesign (DE-588)4265444-0 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 2000 Keystone Colo. gnd-content Molekulardesign (DE-588)4265444-0 s DE-604 Cummings, Peter T. Sonstige oth International Conference on Molecular Modeling and Simulation 1 2000 Keystone, Colo. Sonstige (DE-588)10028333-0 oth AIChE symposium series 325 = vol. 97 (DE-604)BV006658069 325 = vol. 97 HEBIS Datenaustausch Darmstadt application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009949593&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Foundations of molecular modeling and simulation proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23 - 28, 2000 AIChE symposium series Molecular modelling gtt Simulatiemodellen gtt Structuur-activiteit-relatie gtt Molecular structure Computer simulation Congresses Molecules Models Computer simulation Congresses Molekulardesign (DE-588)4265444-0 gnd |
| subject_GND | (DE-588)4265444-0 (DE-588)1071861417 |
| title | Foundations of molecular modeling and simulation proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23 - 28, 2000 |
| title_auth | Foundations of molecular modeling and simulation proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23 - 28, 2000 |
| title_exact_search | Foundations of molecular modeling and simulation proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23 - 28, 2000 |
| title_full | Foundations of molecular modeling and simulation proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23 - 28, 2000 |
| title_fullStr | Foundations of molecular modeling and simulation proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23 - 28, 2000 |
| title_full_unstemmed | Foundations of molecular modeling and simulation proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23 - 28, 2000 |
| title_short | Foundations of molecular modeling and simulation |
| title_sort | foundations of molecular modeling and simulation proceedings of the first international conference on molecular modeling and simulation keystone colorado july 23 28 2000 |
| title_sub | proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23 - 28, 2000 |
| topic | Molecular modelling gtt Simulatiemodellen gtt Structuur-activiteit-relatie gtt Molecular structure Computer simulation Congresses Molecules Models Computer simulation Congresses Molekulardesign (DE-588)4265444-0 gnd |
| topic_facet | Molecular modelling Simulatiemodellen Structuur-activiteit-relatie Molecular structure Computer simulation Congresses Molecules Models Computer simulation Congresses Molekulardesign Konferenzschrift 2000 Keystone Colo. |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009949593&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV006658069 |
| work_keys_str_mv | AT cummingspetert foundationsofmolecularmodelingandsimulationproceedingsofthefirstinternationalconferenceonmolecularmodelingandsimulationkeystonecoloradojuly23282000 AT internationalconferenceonmolecularmodelingandsimulationkeystonecolo foundationsofmolecularmodelingandsimulationproceedingsofthefirstinternationalconferenceonmolecularmodelingandsimulationkeystonecoloradojuly23282000 |