478 Industrial Applications of Computational Chemistry and Molecular Simulation

Wednesday, November 16, 2016: 8:30 AM - 11:00 AM
Yosemite A (Hilton San Francisco Union Square)
Description:
Contributions describing industrial applications of computational chemistry and/or molecular simulations.

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Joseph T. Golab
Email: jgolab@envstd.com

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

Phillip R. Westmoreland
Email: prwestmo@ncsu.edu

Martin Sanborn
Email: Martin.Sanborn@ineos.com


8:30 AM

9:15 AM
(478d) Molecular Simulation of N-Octacosane – Water Gtl Mixtures in Nanopores at Elevated Temperature and Pressure
Ioannis G. Economou, Konstantinos D. Papavasileiou, Zoi A. Makrodimitri, Jiaqi Chen, Gerard P. van der Laan and Ahmad Kalantar

9:30 AM
(478e) Mind the Gap: Bridging Molecular and Fluid Dynamics Simulations in the Polyurethane Foam Industry
Daniele Marchisio, Mohsen Karimi, Erik Laurini, Maurizio Fermeglia and Sabrina Pricl

10:00 AM
(478g) Alpha and Beta Glycine Nanocrystal Growth and Dissolution Kinetics in the Presence of an Electric Field through Molecular Dynamics - Towards Electric Field Controlled Crystallization
Conor Parks, Andy Koswara, Nandkishor Nere, Shailendra Bordawekar, Hsien-Hsin Tung, Zoltan K. Nagy and Doraiswami Ramkrishna