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
Fraaije, J. G. E. M., Bulacu, M., Gracia, R. S., Nath, S.

09:00 AM

(56b) Computational Support of Solid Form Selection in Pharmaceutical Industry
Abramov, Y.

09:20 AM

(56c) Reaction Path and Coverage Effects Analyses of Benzene Hydrogenation On Pd(111)
Canduela, G., Sabbe, M. K., Joly, J. F., Reyniers, M. F., Marin, G. B.

09:40 AM

(56d) Generalized Non-Linear QSPR Model for Liquid Viscosity
Yerramsetty, K., Neely, B. J., Gasem, K. A. M.

10:00 AM

(56e) New Insights On Mechanisms of Backbiting and ?-Scission Reactions in Self-Initiated Polymerization of Methyl Acrylate
Liu, S., Srinivasan, S., Grady, M., Soroush, M., Rappe, A.

10:20 AM

(56f) A Theoretical Study of Mechanisms of Alkyl Acrylate Polymer Chain Transfer to Several Solvents
Moghadam, N., Liu, S., Srinivasan, S., Grady, M. C., Soroush, M., Rappe, A.

10:40 AM

(56g) Computer-Aided Solvent and Process Design for Carbon Capture
Qadir, A., Dyson, A., Sharma, M., Arab, M., Khalilpour, R., Chiesa, M., Abbas, A.