2013 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation II

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

Chair

Co-Chairs

Browning, A. R., The Boeing Company

Golab, J. T., INEOS Technologies

Sanborn, M., INEOS Nitriles

Westmoreland, P. R., North Carolina State University

Presentations

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

01:20 PM

(123c) Thermorheological Behavior of Model Asphalt

01:45 PM

(123d) Molecular Simulation of Aqueous and Non-Aqueous Electrolyte Solutions

02:10 PM

(123e) Ligand Binding Free Energy Predictions Based On Single Steered Molecular Dynamics for Hydrophobic and Hydrogen Bonding Governed Interactions With An ?-Helix

02:35 PM

(123f) A Molecular Dynamics Simulation Approach Towards Designing of Drug Formulations: Case Study of Anti-Cancer Drug (Taxol)