Industrial Applications of Computational Chemistry and Molecular Simulation II

Chair(s):
Co-chair(s):
Browning, A. R., The Boeing Company
Golab, J. T., INEOS Technologies
Sanborn, M., INEOS Nitriles
Westmoreland, P. R., North Carolina State University

Contributions describing industrial applications of computational chemistry and/or molecular simulations.

Papers:
12:30 PM
(123a) Model Development for the Gas-to-Liquid Process Based On Molecular Simulation and Experimental Measurements of Physical Properties
12:55 PM
(123b) Simulation Studies of the Effect of Reactant Molecular Architecture On the Mechanical Properties of Thermosetting Polymers
1:20 PM
(123c) Thermorheological Behavior of Model Asphalt
1:45 PM
(123d) Molecular Simulation of Aqueous and Non-Aqueous Electrolyte Solutions
2:10 PM
(123e) Ligand Binding Free Energy Predictions Based On Single Steered Molecular Dynamics for Hydrophobic and Hydrogen Bonding Governed Interactions With An ?-Helix
2:35 PM
(123f) A Molecular Dynamics Simulation Approach Towards Designing of Drug Formulations: Case Study of Anti-Cancer Drug (Taxol)
Topics: 
Thermodynamics
Physical Properties

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