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

Andrea R. Browning, The Boeing Company
Joseph T. Golab, INEOS Technologies
Martin Sanborn, INEOS Nitriles
Phillip R. Westmoreland, 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
Ioannis G. Economou, Zoi A. Makrodimitri, Andreas P. Froba, Thomas Koller, Andreas Heller, Michael Rausch, Matthieu Fleys, Rene Bos, 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, Clive M. Freeman

01:20 PM

(123c) Thermorheological Behavior of Model Asphalt
Mohammad Masoori, Michael L. Greenfield

01:45 PM

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

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
Jan Marzinek, Yanyan Zhao, Guoping Lian, Athanasios Mantalaris, Efstratios N. Pistikopoulos, Peter Bond, Massimo Noro

02:35 PM

(123f) A Molecular Dynamics Simulation Approach Towards Designing of Drug Formulations: Case Study of Anti-Cancer Drug (Taxol)
Apoorva Purohit, Ravi C. Dutta, Beena Rai