279 Industrial Applications of Computational Chemistry and Molecular Simulations II

Tuesday, October 30, 2012: 12:30 PM
415 (Convention Center )
Contributions describing industrial applications of computational chemistry and/or molecular simulations. Contributions focusing on combined experimental and theoretical approaches are particularly appropriate for this session.

Computational Molecular Science and Engineering Forum
Thermodynamics and Transport Properties (01a)

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

Martin Sanborn
Email: Martin.Sanborn@ineos.com

1:20 PM
(279c) Theoretical and Experimental Studies of Water Absorption Into Ionic Liquids
Wei Shi, David Luebke, Hunaid Nulwala and Krishnan Damodaran

1:40 PM

2:00 PM
(279e) A Theoretical Study of Mechanisms for Chain Transfer to Monomer Reactions in Alkyl Acrylates
Nazanin Moghadam, Masoud Soroush, Andrew M. Rappe, Shi Liu, Sriraj Srinivasan and Michael C. Grady

2:20 PM
(279f) From Quantum Chemistry to Diesel Injector Deposits: Revisiting Liquid Phase Oxidation
Amrit Jalan, Jorge Aguilera-Iparraguirre, Ionut M. Alecu, Joshua W. Allen, Caleb Class, Connie W. Gao, Gregory R. Magoon, Shamel S. Merchant, Richard H. West and William H. Green Jr.