Industrial Applications of Computational Chemistry and Molecular Simulation I

Thursday, November 12, 2009: 8:30 AM
Jackson A (Gaylord Opryland Hotel)

Papers are solicited that illustrate new applications of computational chemistry and molecular simulation to industrial problems. Papers exploring novel applications of well established software as well as more exploratory algorithmic development are welcomed. Simulations of chemical reactions, equilibria, and transport would be appropriate for this session, as would the molecular aspects of materials modeling. Thus, this session is expected to encompass a diverse range of application areas.

Computational Molecular Science and Engineering Forum
Thermodynamics and Transport Properties (01a)

Jonathan Moore

Joseph T. Golab

8:48 AM
(517b) Biomolecular Transport and Adsorption in Porous Polymer Adsorbent Media
Enrico Riccardi, Jee-Ching Wang and Athanasios I. Liapis

9:06 AM
(517c) Atomistic & Multiscale Modeling of PET
Qifei Wang, David J. Keffer, Simioan Petrovan and Brock Thomas

9:42 AM
(517e) Improved Conformational Sampling for Reaction Ensemble Monte Carlo Simulations
Thomas W. Rosch, Wei Shi, Jindal K. Shah and Edward J. Maginn

10:00 AM
(517f) Computational Exploration of Metal Complexes for Stress-Strain Modulation
Berend Christopher Rinderspacher, Jan W. Andzelm, Robert H. Lambeth and Adam M. Rawlett