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
Hector, L. Jr.

01:00 PM

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

01:20 PM

(279c) Theoretical and Experimental Studies of Water Absorption Into Ionic Liquids
Shi, W.

01:40 PM

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

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
Aguilera-Iparraguirre, J., Alecu, I. M., Allen, J. W., Class, C., Gao, C. W., Magoon, G. R., Green, W. H. Jr.

02:40 PM

(279g) Pathways of Liquefied Petroleum Gas Pyrolysis to Acetylene in Hydrogen Plasma: A Density Functional Theory Study
Huang, X., Cheng, D. G., Zhan, X.