2013 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation I

Contributions describing industrial applications of computational chemistry and/or molecular simulations.

Chair

Golab, J. T., INEOS Technologies

Co-Chairs

Browning, A. R., The Boeing Company
Westmoreland, P. R., North Carolina State University

Presentations

08:30 AM

(56a) Computational Approach of Thermodynamic Fragmentation Applied to Formulating Badly Soluble Actives

09:00 AM

(56b) Computational Support of Solid Form Selection in Pharmaceutical Industry

09:20 AM

(56c) Reaction Path and Coverage Effects Analyses of Benzene Hydrogenation On Pd(111)

09:40 AM

(56d) Generalized Non-Linear QSPR Model for Liquid Viscosity

10:00 AM

(56e) New Insights On Mechanisms of Backbiting and ?-Scission Reactions in Self-Initiated Polymerization of Methyl Acrylate

10:20 AM

(56f) A Theoretical Study of Mechanisms of Alkyl Acrylate Polymer Chain Transfer to Several Solvents

10:40 AM

(56g) Computer-Aided Solvent and Process Design for Carbon Capture