76 Industrial Applications of Computational Chemistry and Molecular Simulation I

Monday, November 9, 2015: 8:30 AM - 11:00 AM
255A (Salt Palace Convention Center)

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

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Thermodynamics and Transport Properties (01A)
Chair:
Joseph T. Golab Email: Joseph.Golab@ineos.com
Co-chairs:
Andrea R. Browning Email: andrea.r.browning@boeing.com
Martin Sanborn Email: Martin.Sanborn@ineos.com
Phillip R. Westmoreland Email: prwestmo@ncsu.edu
Jonathan D. Moore Email: jmoore2@dow.com
- indicates paper has an Extended Abstract file available on CD.



8:30 AM
(76a) Sodium Octa-Vacancy Patterns in O3-NaMnO2 during Cycling
Masoud Aryanpour and Young-Gyoon Ryu


8:50 AM
(76b) The Crystal Structure of Coalescing Au and Its Alloy Nanoparticles By Ab Initio Molecular Dynamics
Eirini Goudeli and Sotiris E. Pratsinis


9:10 AM
(76c) Computational Screening of Metal-Ligand Systems for Methanol Carbonylation
Nathan Duff and Erik E. Santiso


9:30 AM
(76d) Liquid-Phase Mechanism Generation for Predicting Fuel Oxidation
Belinda L. Slakman and Richard H. West

File available
9:50 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 and Clive M. Freeman


10:10 AM
(76f) Parameterizing Mosced with Molecular Simulation and Electronic Structure Calculations
Andrew Paluch, Georgia Fuerst, Bryce Redeker, Ryan Ley and 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 and Jhumpa Adhikari


10:50 AM
Discussion


11:00 AM
Concluding Remarks
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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