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

Golab, J. T., INEOS Technologies

Co-Chairs

Browning, A. R., The Boeing Company
Westmoreland, P. R., North Carolina State University

Presentations

08:30 AM

(76a) Sodium Octa-Vacancy Patterns in O3-NaMnO2 during Cycling

08:50 AM

(76b) The Crystal Structure of Coalescing Au and Its Alloy Nanoparticles By Ab Initio Molecular Dynamics

09:10 AM

(76c) Computational Screening of Metal-Ligand Systems for Methanol Carbonylation

09:30 AM

(76d) Liquid-Phase Mechanism Generation for Predicting Fuel Oxidation

09:50 AM

(76e) Force Field Optimization for Metal Oxide Fillers and Calculation of Mechanical and Thermal Properties of Epoxy-Based Composites

10:10 AM

(76f) Parameterizing Mosced with Molecular Simulation and Electronic Structure Calculations

10:30 AM

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

10:50 AM

Discussion

11:00 AM

Concluding Remarks