56 Industrial Applications of Computational Chemistry and Molecular Simulation I

Monday, November 4, 2013: 8:30 AM
Franciscan A (Hilton)
Description:
Contributions describing industrial applications of computational chemistry and/or molecular simulations.

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Thermodynamics and Transport Properties (01a)

Chair:
Joseph T. Golab
Email: Joseph.Golab@ineos.com

Co-chairs:
Jonathan D. Moore
Email: jmoore2@dow.com

Martin Sanborn
Email: Martin.Sanborn@ineos.com

Andrea R. Browning
Email: andrea.r.browning@boeing.com

Phillip R. Westmoreland
Email: phil.westmoreland@ncsu.edu

- indicates paper has an Extended Abstract file available on CD.


8:30 AM
(56a) Computational Approach of Thermodynamic Fragmentation Applied to Formulating Badly Soluble Actives
Johannes G. E. M. Fraaije, Monica Bulacu, Ruben S. Gracia and Shyamal Nath

9:20 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 and Guy B. Marin

9:40 AM
(56d) Generalized Non-Linear QSPR Model for Liquid Viscosity
Krishna Yerramsetty, B. J. Neely and K. A. M. Gasem

10:00 AM

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 and Andrew M. 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 and Ali Abbas