Thursday, November 8, 2007: 3:30 PM-6:00 PM
M - Salon G (Marriott Salt Lake City-Downtown)

Computational Molecular Science and Engineering Forum (21)

#632 - Industrial Applications of Computational Chemistry and Molecular Simulation II (21005)
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.
Chair:Jonathan Moore
Cochairs:Martin Sanborn
Phillip R. Westmoreland
CoSponsor(s):Thermodynamics and Transport Properties (01a)
3:30 PMMolecular-Based Modeling Of The Thermodynamic And Kinetic Costs Of Ion Desolvation (Regarding The Commercial Application Of Lithium-Ion Batteries)
Kevin L. Gering
3:50 PMNon-Equilibrium Molecular Dynamics Simulations of Yttria-Stabilized Zirconia Under An Alternating Electric Field
Kwong Yu Chan, Qingyin Zhang
4:10 PMStability And Sorption Behavior Of Thiamine Hydrochloride Hydrates
Neeraj Rai, Paroma Chakravarty, Raj Suryanarayanan, J. I. Siepmann
4:30 PMUnderstanding Molecular Interactions In Organic-Sulfur Dioxide And Organic-Mercury Systems
Abhijit V. Shevade, Amy Ryan, Margie Homer, Mario Blanco, William A. Goddard III
4:50 PMDensity Functional Theory Characterization of Zinc Orthotitanate Sorbents for Hydrogen Sulfide Dissociation
Rees B. Rankin, Karl Johnson, David S. Sholl, Shiqiang Hao
5:10 PMAdsorption States of Amphipatic Solutes at the Surface of Naturally Hydrophobic Minerals: A Molecular Dynamics Simulation Study
Hao Du, Jan D Miller
5:30 PMComputational & Kinetic Modeling Of C3 Oxidation Over Bifunctional Catalysts
Martin Sanborn, Joseph T. Golab, Mark Cesa, Jeffery S. Logsdon, James Brazdil

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