279 Industrial Applications of Computational Chemistry and Molecular Simulations II

Tuesday, October 30, 2012: 12:30 PM
415 (Convention Center )
Description:
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.

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Thermodynamics and Transport Properties (01a)

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

Co-Chair:
Martin Sanborn
Email: Martin.Sanborn@ineos.com


12:30 PM
(279a) On the Chemistry of Deformation: Theory of Solute Strengthening in Aluminum and Magnesium Alloys
Louis Hector Jr.

1:00 PM
(279b) Semi-Empirical AM1, PM3 and PM6 Calculations On the Metakaolin Molecular Structure: Practical Application in Geopolymer Cement Production
Ojas Chaudhari, Joseph Biernacki and Scott Northrup

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
(279d) Understanding Backbiting and Beta-Scission Reactions in Self-Initiated Polymerization of Methyl Acrylate: A Theoretical Study
Shi Liu, Sriraj Srinivasan, Michael C. Grady, Masoud Soroush and Andrew M. Rappe

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.

2:40 PM
(279g) Pathways of Liquefied Petroleum Gas Pyrolysis to Acetylene in Hydrogen Plasma: A Density Functional Theory Study
Xiaoyuan Huang, Dang-guo Cheng, Fengqiu Chen and Xiaoli Zhan
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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