Co-Sponsored by Area 1a - Thermodynamics and Transport Properties
and the Research and New Technology Committee
and by
Area 8a: Polymer Engineering and Sciences;
Area 8d: Ceramics; Area 8e: Electronic and Photonic Materials;
Areas 10a/c: Computing and Systems Technology;
Area 15b: Pharmaceuticals
Group 20: Kinetics, Catalysis and Reaction Engineering
Industrial Applications of Molecular Simulation
Nicholas Quirke;
Editor, "Molecular Simulations"
Application of Molecular Simulation to Petroleum Industry
Y. Tang;
Chevron Petroleum Technology Company
Molecular Modeling Strategies for New Chemical Technology
John M. Walsh [Speaker], T. F. Brownscombe, Kenneth R. Cox;
Shell U.S.A.
Computer-Assisted Design in the Discovery of New Anti-HIV Drugs C. Nicholas Hodge [Speaker], Charles J. Eyermann, Prabharkar K. Jadhav, and Patrick Y.-S. Lam; The DuPont Merck Pharmaceutical Company
Application of Computational Thermochemistry to Industrial Process
Design
Nelson G. Rondan* [Speaker], David J. Frurip,* Joey Storer**;
*The Dow Chemical Company, **Cray Computer
Panel comments and response to audience questions
Improved High Temperature Corrosion Inhibition Through Molecular
Modelling
Sunder Ramachandran* [Speaker], Bao Liang Tsai,* Mario Blanco,* Huey J
Chen,*
Yongchun Tang,** William A. Goddard III*;
*Beckmann Institute of Caltech, **Chevron Petroleum Technology Co.
The Use Of Molecular Orbital Calculations To Describe The Phase
Behavior of Associating Fluids
Jeffrey P. Wolbach [Speaker], Stanley I. Sandler;
University of Delaware
Molecular Modeling of Phase Equilibria
Vassilis I. Harismiadis, Johannes Vorholz, Jeff Errington,
Athanassios Z. Panagiotopoulos [Speaker];
Cornell University
Molecular Simulation of Liquid-Vapor Phase Equilibria of Branched and
Star Alkanes
Shengting Cui [Speaker], Peter T. Cummings, Henry D. Cochran;
University of Tennessee and Oak Ridge National Laboratory
Chemical Demulsification of W/O Emulsions: Relationships Between
Demulsifier Effectiveness and Octanol Water Partition
Coefficient
Mamadou S Diallo [Speaker], Mario Blanco, Mohammed Sarbar,
Mark Williams, William A Goddard III;
*Beckmann Institute of Caltech, **Chevron Petroleum Technology Co.
An Ab Initio Quantum Mechanical Study of Inorganic Membranes for Gas
Separations
Ken C. McCarley [Speaker], J. Douglas Way, Mohammed H. Hassan, John B.
Nicholas;
Colorado School of Mines
Ab Initio Studies of Eley-Rideal Hydrogen Abstraction During Plasma
Deposition of Hydrogenated Amorphous Silicon
Easwar Srinivasan [Speaker], Gregory N. Parsons, Hong Yang;
North Carolina State University
The Use of Quantum Chemistry in Formulation of Reaction Mechanisms
for
OMCVD Processes
Harsono Simka [Speaker], Klavs F Jensen;
Massachusetts Institute of Technology
Ab Initio Study of the Kinetics and Mechanisms of Hydrocarbon
Cracking
Yitian Xiao;
Exxon Production Research Co.
Calculating Thermochemistry and Kinetics of NOx Using Ab Initio
Methods
Karin Rotem [Speaker], Phillip R. Westmoreland;
University of Massachusetts Amherst
NIST CKMech: WWW Accessible, Interactive Database of Thermochemical
Data, Reaction Rates, and Citations for Chemical Kinetic
Mechanisms
Donald R. Burgess, Jr. [Speaker], Michael R. Zachariah, W. Gary Mallard,
Peter J. Linstrom;
National Institute of Standards and Technology
Applications of DFT/MD to Catalysis
Jorge M Seminario;
University of New Orleans
Investigation of the Structure Sensitivity of Ammonia Synthesis Using
Density Functional Theory
David J. Dooling [Speaker], Linda J. Broadbelt;
Northwestern University
Quantum Chemical Study of the Catalytic Oxidative Coupling of
Methane
Isik Onal [Speaker], Selim Senkan;
University of California, Los Angeles
Solid Acid Catalyst Modelling
Raul Miranda [Speaker], Sriram Ramani;
University of Louisville
Development of Accurate Force Fields for Materials Simulations from
First-Principles Quantum Chemistry Studies
Shaoyi Jiang [Speaker], William A. Goddard III, Siddarth Dasgupta,
Mario Blanco, California Institute of Technology; Elaine Yamaguchi,
Rawls Frazier, Chevron Research and Technology Company
Towards Standard Supercomputer Benchmarks for Computational
Chemistry
Robert H. Kuhn [Speaker], Kuck & Associates, Inc.; Gregory G. Gaertner, Digital
Equipment Corporation
Ab Initio Study of the Kinetics and Mechanisms of Hydrocarbon
Cracking
Yitian Xiao; Exxon Production Research Company
Investigation Of The Structure And Transport Properties Of
Salt-Occluded Zeolite-A
E. M. Gelbard, R. Agrawal [Speaker], Argonne National Laboratory
All-Electron Ab Initio Investigation of HDS Catalysis Energetics
Christopher L. Marshall [Speaker], Jeffery L. Tilson,
Argonne National Laboratory;
Michael Palmer, University of Wyoming; James R. Brenner, Argonne
National Laboratory
Integration of Ab Initio Quantum Chemical Calculations with Monte
Carlo Kinetic Surface Simulations for Modelling Heterogeneous
Catalysis
Eric W. Hansen, Matthew Neurock [Speaker]; University of Virginia
and its
1996 Annual Meeting
Last revision: September 19, 1996.