2013 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation III

Contributions describing industrial applications of computational chemistry and/or molecular simulations.

Chair

Co-Chairs

Andrea R. Browning, The Boeing Company
Joseph T. Golab, INEOS Technologies
Martin Sanborn, INEOS Nitriles
Phillip R. Westmoreland, North Carolina State University

Presentations

03:15 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, Joern Siepmann

03:40 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, Jadran Vrabec

04:05 PM

(179c) Understanding Latex Binder/Water Interfaces Using Atomistic Simulaitons
Fang Yuan, Ronald Larson, Scott Milner, Zifeng Li, Kristen Fichthorn

04:30 PM

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

04:55 PM

(179e) Atomistic Simulation Studies of the Enthalpy of Mixing of Systems Containing Aromatic and Aliphatic Hydrocarbon Oligomers
David Rigby, David J. R. Taylor