Industrial Applications of Computational Chemistry and Molecular Simulation I

Chair(s):
Golab, J. T., INEOS Technologies
Co-chair(s):
Browning, A. R., The Boeing Company
Westmoreland, P. R., North Carolina State University

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

Papers:
8:30 AM
(76a) Sodium Octa-Vacancy Patterns in O3-NaMnO2 during Cycling
8:50 AM
(76b) The Crystal Structure of Coalescing Au and Its Alloy Nanoparticles By Ab Initio Molecular Dynamics
9:10 AM
(76c) Computational Screening of Metal-Ligand Systems for Methanol Carbonylation
9:30 AM
(76d) Liquid-Phase Mechanism Generation for Predicting Fuel Oxidation
9:50 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

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