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
(478a) Bottom-up Approach to Constructing a Polymerization Process Model: Leveraging New Insights for Improved Manufacturing Performance
Andrew J. Adamczyk, Agnes Derecskei-Kovacs, James R. Boulton and Michael P. Popule

8:45 AM
(478b) A Computational Tool-Box for Pharmaceutical Chemical Development
Yuriy Abramov

9:00 AM
(478c) A Critical Evaluation of the Accuracy of Thermoset Models Created Using Atomistic Simulation Methods, Based on Gelation Studies
David Rigby and Paul W. Saxe

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

9:45 AM
(478f) How Uncertainty Quantification Renders Molecular Simulation a Quantitative Tool for Thermophysical Property Evaluation
Richard A. Messerly, W. Vincent Wilding and Thomas A. Knotts IV

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

10:15 AM
(478h) Cheminformatic Selection of a Fluid for Use in a Single-Loop Thermal Control System
Andrew L. Wagner and Ted J. Amundsen

10:30 AM
(478k) Insights into Industrial Approaches to Molecular Modeling and Simulation
Joseph T. Golab

10:45 AM
(478j) Comparative Analysis of Biomimetic CO2 Hydration over Computationally Designed Ruthenium Cluster Decorated Graphene/Carbon Nanotube
Manju Verma and Parag A. Deshpande
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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