Industrial Applications of Computational Chemistry and Molecular Simulation II | AIChE

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Industrial Applications of Computational Chemistry and Molecular Simulation II

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.

Presentations

3:30 PM
(632a) Molecular-Based Modeling Of The Thermodynamic And Kinetic Costs Of Ion Desolvation (Regarding The Commercial Application Of Lithium-Ion Batteries)
3:50 PM
(632b) Non-Equilibrium Molecular Dynamics Simulations of Yttria-Stabilized Zirconia Under An Alternating Electric Field
4:10 PM
(632c) Stability And Sorption Behavior Of Thiamine Hydrochloride Hydrates
4:30 PM
(632d) Understanding Molecular Interactions In Organic-Sulfur Dioxide And Organic-Mercury Systems
4:50 PM
(632e) Density Functional Theory Characterization of Zinc Orthotitanate Sorbents for Hydrogen Sulfide Dissociation
5:10 PM
(632f) Adsorption States of Amphipatic Solutes at the Surface of Naturally Hydrophobic Minerals: A Molecular Dynamics Simulation Study
5:30 PM
(632g) Computational & Kinetic Modeling Of C3 Oxidation Over Bifunctional Catalysts

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Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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