134 Industrial Applications of Computational Chemistry and Molecular Simulation II

Monday, November 17, 2014: 12:30 PM
213 (Hilton Atlanta)
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:
Phillip R. Westmoreland
Email: prwestmo@ncsu.edu

Jonathan D. Moore
Email: jmoore2@dow.com

Martin Sanborn
Email: martin.sanborn@ineos.com

Andrea R. Browning
Email: andrea.r.browning@boeing.com


12:30 PM
(134a) Computational Screening of Metal-Organic Frameworks for Hexane Isomer Separation
Yongchul G. Chung, Peng Bai, Maciej Haranczyk, J. Ilja Siepmann and Randall Q. Snurr

12:50 PM
(134b) Applications of DFT Derived Force Fields for Olefin/ Paraffin Separation in MOFs
Ambarish R. Kulkarni, Jason Gee, Sankar Nair and David S. Sholl

1:10 PM
(134c) Computation Ready and DFT Optimized MOF Crystallographic Structure Data
Dalar Nazarian and David Sholl

1:30 PM
(134d) Grand Canonical Monte Carlo (GCMC) Simulations on the Effect of Pore Size on Electrosorption Capacitance during Capacitive Deionization (CDI)
Patricia Taboada-Serrano, Chia-Hung Hou, Xiang Li, Sotira Yiacoumi and Costas Tsouris

2:00 PM
(134e) Molecular Modelling and Simulation of Wetting on Solid Surfaces
Stefan Becker, Martin Horsch and Hans Hasse

2:20 PM
(134f) Atomistic Simulations of Structure and Mechanical Behavior of Primed and Unprimed Epoxy-Alumina Interfaces
David Rigby and Paul W. Saxe

2:40 PM
(134g) Miming Acid Oil Component Interactions with Carbonate Reservoirs: A First Principles View on Low Salinity Recovery Mechanisms
Verónica M. Sanchez and Caetano R. Miranda
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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