179 Industrial Applications of Computational Chemistry and Molecular Simulation III

Monday, November 4, 2013: 3:15 PM
Franciscan A (Hilton)
Description:
Contributions describing industrial applications of computational chemistry and/or molecular simulations.

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Jonathan D. Moore
Email: jmoore2@dow.com

Co-chairs:
Andrea R. Browning
Email: andrea.r.browning@boeing.com

Joseph T. Golab
Email: joseph.golab@innovene.com

Martin Sanborn
Email: Martin.Sanborn@innovene.com

Phillip R. Westmoreland
Email: prwestmo@ncsu.edu


3:15 PM
(179a) Molecular Modeling of Fluid Phase Equilibria for Ternary Mixtures With Two Or Three Liquid Phases
Angel D. Cortés-Morales, David Harwood, Peng Bai, Vasileios Michalis, Cor J. Peters and J. Ilja Siepmann

3:40 PM
(179b) Application of COSMO-SAC and Molecular Simulation to An Industrially Important Pentenary System
Chieh-Ming Hsieh, Thorsten Merker, Shiang-Tai Lin, Hans Hasse and Jadran Vrabec

4:05 PM
(179c) Understanding Latex Binder/Water Interfaces Using Atomistic Simulaitons
Fang Yuan, Ronald G. Larson, Zifeng Li, Scott Milner and Kristen Fichthorn

4:30 PM
(179d) Hydrogen Storage in Hydrates: Evaluation of Different Force-Fields Used in Monte Carlo Simulations
Nikolaos I. Papadimitriou, Ioannis N. Tsimpanogiannis, Ioannis G. Economou and Athanassios K. Stubos

4:55 PM
(179e) Atomistic Simulation Studies of the Enthalpy of Mixing of Systems Containing Aromatic and Aliphatic Hydrocarbon Oligomers
David Rigby and David J. R. Taylor
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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