Session: Industrial Applications of Computational Chemistry and Molecular Simulations II (2012 Annual Meeting)

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
Molecular Modeling & Simulation Scientist
INEOS Technologies
150 W Warrenville Rd
Naperville, IL 60563
Phone Number: 630-420-5063
Fax Number: 630-420-5690
Email: joseph.golab@ineos.com

Co-Chair:

Martin Sanborn
Modeling and Simulation Engineer
Ineos
Lisle, IL 60532
Email: Martin.Sanborn@ineos.com

Papers:

279a

On the Chemistry of Deformation: Theory of Solute Strengthening in Aluminum and Magnesium Alloys
Louis Hector Jr., General Motors R&D

279b

Semi-Empirical AM1, PM3 and PM6 Calculations On the Metakaolin Molecular Structure: Practical Application in Geopolymer Cement Production
Ojas Chaudhari, Tennessee Technological University; Joseph Biernacki, Tennessee Technological University; Scott Northrup, Tennessee Technological University

279c

Theoretical and Experimental Studies of Water Absorption Into Ionic Liquids
Wei Shi, National Energy Technology Laboratory, U.S. Department of Energy; David Luebke, US DOE/NETL; Hunaid Nulwala, NETL; Krishnan Damodaran, University of Pittsburgh

279d

Understanding Backbiting and Beta-Scission Reactions in Self-Initiated Polymerization of Methyl Acrylate: A Theoretical Study
Shi Liu, University of Pennsylvania; Sriraj Srinivasan, Arkema; Michael C. Grady, DuPont Experimental Station; Masoud Soroush, Drexel University; Andrew M. Rappe, University of Pennsylvania

279e

A Theoretical Study of Mechanisms for Chain Transfer to Monomer Reactions in Alkyl Acrylates
Nazanin Moghadam, Drexel University; Masoud Soroush, Drexel University; Andrew M. Rappe, University of Pennsylvania; Shi Liu, University of Pennsylvania; Sriraj Srinivasan, Arkema; Michael C. Grady, DuPont Experimental Station

279f

From Quantum Chemistry to Diesel Injector Deposits: Revisiting Liquid Phase Oxidation
Amrit Jalan, Massachusetts Institute of Technology; Jorge Aguilera-Iparraguirre, Massachusetts Institute of Technology; Ionut M. Alecu, Massachusetts Institute of Technology; Joshua W. Allen, Massachusetts Institute of Technology; Caleb Class, Massachusetts Institute of Technology; Connie W. Gao, Massachusetts Institute of Technology; Gregory R. Magoon, Massachusetts Institute of Technology; Shamel S. Merchant, Massachusetts Institute of Technology; Richard H. West, Northeastern University; William H. Green Jr., Massachusetts Institute of Technology

279g

Pathways of Liquefied Petroleum Gas Pyrolysis to Acetylene in Hydrogen Plasma: A Density Functional Theory Study
Xiaoyuan Huang, Zhejiang University; Dang-guo Cheng, Zhejiang University; Fengqiu Chen, Zhejiang University; Xiaoli Zhan, Zhejiang University

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

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