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

Joseph T. Golab, INEOS Technologies

Co-Chairs

Andrea R. Browning, The Boeing Company
Phillip R. Westmoreland, North Carolina State University

Presentations

08:30 AM

(56a) Computational Approach of Thermodynamic Fragmentation Applied to Formulating Badly Soluble Actives
Johannes G. E. M. Fraaije, Monica Bulacu, Ruben S. Gracia, Shyamal Nath

09:00 AM

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

09:20 AM

(56c) Reaction Path and Coverage Effects Analyses of Benzene Hydrogenation On Pd(111)
Gonzalo Canduela, Maarten K. Sabbe, Jean F. Joly, Marie-Françoise Reyniers, Guy B. Marin

09:40 AM

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

10:00 AM

(56e) New Insights On Mechanisms of Backbiting and ?-Scission Reactions in Self-Initiated Polymerization of Methyl Acrylate
Shi Liu, Sriraj Srinivasan, Michael Grady, Masoud Soroush, Andrew Rappe

10:20 AM

(56f) A Theoretical Study of Mechanisms of Alkyl Acrylate Polymer Chain Transfer to Several Solvents
Nazanin Moghadam, Shi Liu, Sriraj Srinivasan, Michael C. Grady, Masoud Soroush, Andrew Rappe

10:40 AM

(56g) Computer-Aided Solvent and Process Design for Carbon Capture
Abdul Qadir, Angus Dyson, Manish Sharma, Mobin Arab, Rajab Khalilpour, Matteo Chiesa, Ali Abbas