Industrial Applications of Computational Chemistry and Molecular Simulations II Conference: AIChE Annual MeetingYear: 2012Proceeding: 2012 AIChE Annual MeetingGroup: Computational Molecular Science and Engineering Forum Type: Oral Location: Convention Center Time: Tuesday, October 30, 2012 - 12:30pm-3:00pm 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. Papers: 12:30 PM(279a) On the Chemistry of Deformation: Theory of Solute Strengthening in Aluminum and Magnesium AlloysLouis Hector 1:00 PM(279b) Semi-Empirical AM1, PM3 and PM6 Calculations On the Metakaolin Molecular Structure: Practical Application in Geopolymer Cement ProductionOjas Chaudhari 1:20 PM(279c) Theoretical and Experimental Studies of Water Absorption Into Ionic LiquidsWei Shi 1:40 PM(279d) Understanding Backbiting and Beta-Scission Reactions in Self-Initiated Polymerization of Methyl Acrylate: A Theoretical StudyShi LiuMichael C. GradyAndrew M. Rappe 2:00 PM(279e) A Theoretical Study of Mechanisms for Chain Transfer to Monomer Reactions in Alkyl Acrylates 2:20 PM(279f) From Quantum Chemistry to Diesel Injector Deposits: Revisiting Liquid Phase OxidationJorge Aguilera-IparraguirreIonut M. AlecuJoshua W. AllenCaleb ClassConnie W. GaoGregory R. MagoonWilliam H. Green 2:40 PM(279g) Pathways of Liquefied Petroleum Gas Pyrolysis to Acetylene in Hydrogen Plasma: A Density Functional Theory StudyXiaoyuan HuangDang-guo ChengXiaoli Zhan Topics: Thermodynamics Checkout Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings. Checkout Do you already own this? Log In for instructions on accessing this content. Pricing Individuals AIChE Members $150.00 AIChE Graduate Student Members Free AIChE Undergraduate Student Members Free Non-Members $225.00