156 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 Golab
Faculty
Illinois Mathematics and Science Academy
Chemistry
Aurora, IL
Phone Number: (630) 907-5684
Email: jgolab@imsa.edu

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

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

Jonathan Moore
Research Scientist
The Dow Chemical Company
1702 Washington St.
Midland, MI
48674
Fax Number: 9896364019
Email: jmoore2@dow.com


Papers:
156a
Enhanced Coil Dimensions of Polyolefins: Effect of Tacticity and Side Chain Structure
Mohammad Atif Faiz Afzal, ExxonMobil Chemical; George Rodriguez, ExxonMobil Chemical; Jarod Younker, ExxonMobil Chemical
156b
Mechanisms of Halogenated Silane Decomposition on an N-Rich Surface during Atomic Layer Deposition of Silicon Nitride
Gregory Hartmann, The University of Texas at Austin; Peter Ventzek, Tokyo Electron America, Inc.; Toshihiko Iwao, Tokyo Electron Technology Solutions Ltd.; Kiyotaka Ishibashi, Tokyo Electron Technology Solutions Ltd.; Gyeong S. Hwang, The University of Texas at Austin
156c
Effect of Lanthanum Doping on Structure, Electronic and Elastic Properties of Perovskite, Pyrochlore Oxide and Lanthanide Titanates: A First Principles Study
Amar Deep Pathak, Shell India; Foram Thakkar, Shell India; Suchismita Sanyal, Shell India; Hans Geerlings, Shell; Arian Nijmeijer, Shell
156d
Modelling Solubility of Metal Complexes in Non-Aqueous Media from First Principle Calculations: Application to Redox Flow Cell
Anwesa Karmakar, Los Alamos National Laboratory; Ping Yang, Los Alamos National Laboratory; Enrique R. Batista, Los Alamos National Laboratory
156e
Thermophysical, Interfacial and Transport Properties of Low Global Warming Potential Refrigerants from Molecular Theory and Simulations
Wael A. Fouad, Khalifa University of Science and Technology; Yuting Li, Khalifa University of Science and Technology; Lourdes F. Vega, Khalifa University of Science and Technology
156f
Automatic Construction of Collective Variables for Metadynamics Simulations of Drug Permeation through Lipid Membranes
Fikret Aydin, The University of Chicago; Jessica M. J. Swanson, The University of Chicago; Gregory A. Voth, The University of Chicago
156g
Prediction of the Reactivity of Chemical Compounds with Ozone in Water
Chikashi Shinagawa, IHI Corporation
Discussion of Industrial Applications.
Abstract Submissions Closed
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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