428 Industrial Applications of Computational Chemistry and Molecular Simulation


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

Sponsor:
Computational Molecular Science and Engineering Forum


Chair:
Joseph T. Golab
Senior Advisor
Environmental Standards, Inc
Computational Science
Valley Forge, PA
60563
Phone Number: 6303360063
Fax Number: 630 420-5690
Email: jgolab@envstd.com

Co-chairs:
Phillip R. Westmoreland
Professor
North Carolina State University
Department of Chemical & Biomolecular Engineering
2036 Engineering Building I
Raleigh, NC
27695
Phone Number: 413-320-7962
Fax Number: 919-515-3465
Email: prwestmo@ncsu.edu

Martin Sanborn
Modeling and Simulation Engineer
Ineos
Lisle, IL
60532
Email: Martin.Sanborn@ineos.com

Jonathan D. Moore
The Dow Chemical Company
Core R&D - Materials Science
Midland, MI
48674
Fax Number: 9896364019
Email: jmoore2@dow.com


Papers:
428a
Top Ten Mistakes Applying Computational Chemistry in Industry
Brian K. Peterson, ExxonMobil Research and Engineering
428b
Atomic-Level Insights into Chemical Additives Used for Silicon-Containing Film Removal during Integrated Circuit Manufacturing
Andrew J. Adamczyk, Versum Materials Inc. (Air Products' Electronic Materials Division Spin-off Company); Wen Dar Liu, Versum Materials Inc. (Air Products' Electronic Materials Division Spin-off Company); Yi Chia Lee, Versum Materials Inc. (Air Products' Electronic Materials Division Spin-off Company)
428c
Thiohypoiodous Acid (HSI) Formation and Its Role As an Intermediate in H2 Production
Phalgun Lolur, Massachusetts Institute of Technology; Ryan J. Gillis, MIT; William H. Green, Massachusetts Institute of Technology
428d
Computational Design of Thermodynamically Stable Metal Nanoparticles
Giannis Mpourmpakis, University of Pittsburgh
428e
Understanding the Geometrical and Electronic Properties of Imidazolium-Based Ionic Liquids in the Presence of Amino Acid Substituted Metal Porphyrins
Atiya Banerjee, Oklahoma State University; Jindal K. Shah, Oklahoma State University
428f
Towards the Prediction of the Liquid Phase Oxidation of Aromatics – an Experimental and Modeling Study for Toluene Autoxidation
Mickaël Matrat, IFPEN; Detlev C. Mielczarek, IFPEN; Arij Ben Amara, IFPEN; Perrine Wund, IFPEN; Yvan Bouyou, IFPEN; Laurie Starck, IFPEN
428g
Multiscale Molecular Dynamics Simulations of Asphaltenes in Crude Oils Based on the SAFT-γ Mie Force Field
Jason Law, Imperial College London; María Guadalupe Jiménez-Serratos, Imperial College London; Erich A. Müller, Imperial College London
428h
Evaluating the Consistency and Accuracy of COSMO-RS Based Free Energy Predictions
Jens Reinisch, COSMOlogic GmbH&CoKG; Andreas Klamt, COSMOlogic GmbH&CoKG
Abstract Submissions Closed
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