2015 AIChE Annual Meeting Proceedings

Session: Industrial Applications of Computational Chemistry and Molecular Simulation II

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

Chair

Joseph T. Golab, INEOS Technologies

Co-Chairs

Andrea R. Browning, The Boeing Company
Phillip R. Westmoreland, North Carolina State University

Presentations

12:30 PM

(145a) Development of a Molecular Model of Crude Oil: Applications in Enhanced Oil Recovery
Nitish Nair, Kunj Tandon, Yusuf Kar, Hemalata Badiger, Marten Buijse, Johannes G. E. M. Fraaije, Jan-Willem Handgraaf

12:50 PM

(145b) Rheological Study of Asphalt Using Molecular Simulation and Signal Processing
Mohammad Masoori, Michael Greenfield

01:30 PM

(145d) Molecular Simulation of Organic Electrolyte Solutions
Maximilian Kohns, Steffen Reiser, Martin Horsch, Hans Hasse

01:50 PM

(145e) Using Atomistic Simulation to Determine the Optimal Aggregation Number of a Micelle, and Its Equilibrium with Polymer Surface in Aqueous Solution
Zifeng Li, Timothy Dipaolo, Kristen Fichthorn, Scott T. Milner

02:10 PM

(145f) Pseudo Phase Diagrams of Supported Lipid Bilayers Formation: A Density Functional Theory Study
Xian Kong, Diannan Lu, Zheng Liu, Jianzhong Wu

02:30 PM

(145g) Prediction of Vapor and Sublimation Pressure for Pure Compounds from the Modified PR+Cosmosac Equation of State
Li-Hsin Wang, Shiang-Tai Lin

02:50 PM

Discussion