2012 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulations II

Presentations

12:30 PM

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

01:00 PM

(279b) Semi-Empirical AM1, PM3 and PM6 Calculations On the Metakaolin Molecular Structure: Practical Application in Geopolymer Cement Production
Ojas Chaudhari

01:20 PM

(279c) Theoretical and Experimental Studies of Water Absorption Into Ionic Liquids
Wei Shi

01:40 PM

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

02:00 PM

(279e) A Theoretical Study of Mechanisms for Chain Transfer to Monomer Reactions in Alkyl Acrylates

02:20 PM

(279f) From Quantum Chemistry to Diesel Injector Deposits: Revisiting Liquid Phase Oxidation
Jorge Aguilera-Iparraguirre, Ionut M. Alecu, Joshua W. Allen, Caleb Class, Connie W. Gao, Gregory R. Magoon, William H. Green

02:40 PM

(279g) Pathways of Liquefied Petroleum Gas Pyrolysis to Acetylene in Hydrogen Plasma: A Density Functional Theory Study
Xiaoyuan Huang, Dang-guo Cheng, Xiaoli Zhan