2009 Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation I

Presentations

08:30 AM

(517a) Utilization of Molecular Simulations in Aerospace Materials: Simulation of Thermoset Resin/Graphite Interactions

08:48 AM

(517b) Biomolecular Transport and Adsorption in Porous Polymer Adsorbent Media
Enrico Riccardi, Athanasios I. Liapis

09:06 AM

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

09:24 AM

(517d) Transferable Intermolecular Potentials for Carboxylic Acids and Their Phase Behavior

09:42 AM

(517e) Improved Conformational Sampling for Reaction Ensemble Monte Carlo Simulations
Thomas W. Rosch

10:00 AM

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

10:18 AM

(517g) Quantum Chemistry Simulation of the Condensed Phase Reactions of Bisglycinato Copper(II), Overturns Accepted Theory

10:36 AM

(517h) Calorimetric and Computational Study of the Heat of Reaction for Propylene Oxide Hydrolysis and Ozonolysis
Ayman D. Allian, Travis B. Dunn