123 Industrial Applications of Computational Chemistry and Molecular Simulation II

Monday, November 4, 2013: 12:30 PM
Franciscan A (Hilton)
Description:
Contributions describing industrial applications of computational chemistry and/or molecular simulations.

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Jonathan D. Moore
Email: jmoore2@dow.com

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

Joseph T. Golab
Email: joseph.golab@ineos.com

Martin Sanborn
Email: Martin.Sanborn@innovene.com

Phillip R. Westmoreland
Email: prwestmo@ncsu.edu

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


12:30 PM
(123a) Model Development for the Gas-to-Liquid Process Based On Molecular Simulation and Experimental Measurements of Physical Properties
Ioannis G. Economou, Zoi A. Makrodimitri, Andreas P. Froba, Thomas Koller, Andreas Heller, Michael Rausch, Matthieu Fleys, Rene Bos and Dominik J.M. Unruh

12:55 PM
(123b) Simulation Studies of the Effect of Reactant Molecular Architecture On the Mechanical Properties of Thermosetting Polymers
David Rigby, Paul W. Saxe and Clive M. Freeman

1:20 PM
(123c) Thermorheological Behavior of Model Asphalt
Mohammad Masoori and Michael L. Greenfield

1:45 PM
(123d) Molecular Simulation of Aqueous and Non-Aqueous Electrolyte Solutions
Steffen Reiser, Stephan Deublein, Jadran Vrabec, Hans Hasse and Martin Horsch

2:10 PM
(123e) Ligand Binding Free Energy Predictions Based On Single Steered Molecular Dynamics for Hydrophobic and Hydrogen Bonding Governed Interactions With An α-Helix
Jan Marzinek, Yanyan Zhao, Guoping Lian, Athanasios Mantalaris, Efstratios N. Pistikopoulos, Peter Bond and Massimo Noro
File available
2:35 PM
(123f) A Molecular Dynamics Simulation Approach Towards Designing of Drug Formulations: Case Study of Anti-Cancer Drug (Taxol)
Apoorva Purohit, Ravi C. Dutta and Beena Rai
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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