2015 AIChE Annual Meeting Proceedings

Session: Industrial Applications of Computational Chemistry and Molecular Simulation I

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

08:30 AM

(76a) Sodium Octa-Vacancy Patterns in O3-NaMnO2 during Cycling
Masoud Aryanpour, Young-Gyoon Ryu

08:50 AM

(76b) The Crystal Structure of Coalescing Au and Its Alloy Nanoparticles By Ab Initio Molecular Dynamics
Eirini Goudeli, Sotiris E. Pratsinis

09:10 AM

(76c) Computational Screening of Metal-Ligand Systems for Methanol Carbonylation
Nathan Duff, Erik Santiso

09:30 AM

(76d) Liquid-Phase Mechanism Generation for Predicting Fuel Oxidation
Belinda L. Slakman, Richard H. West

09:50 AM

(76e) Force Field Optimization for Metal Oxide Fillers and Calculation of Mechanical and Thermal Properties of Epoxy-Based Composites
David Rigby, Paul W. Saxe, Clive M. Freeman

10:10 AM

(76f) Parameterizing Mosced with Molecular Simulation and Electronic Structure Calculations
Andrew Paluch, Georgia Fuerst, Bryce Redeker, Ryan Ley, Jeremy Phifer

10:30 AM

(76g) Prediction of the Solubility of Ethylene in Polyethylene Using Molecular Simulations at the Operating Conditions of LDPE Polymerization Process Equipment
Sudheer Gondu, Jhumpa Adhikari

10:50 AM

Discussion

11:00 AM

Concluding Remarks