649 Molecular Modeling of Industrially Relevant Interfacial Phenomena

Thursday, November 17, 2016: 8:30 AM - 11:00 AM
Yosemite A (Hilton San Francisco Union Square)
Description:
TBD

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Jindal K. Shah
Email: jindal.shah@okstate.edu

Co-chairs:
Jonathan Moore
Email: jmoore2@dow.com

Martin Sanborn
Email: Martin.Sanborn@ineos.com


8:30 AM
(649a) Computational Study on the Thermal Degradation Mechanism and Gas Adsorption Properties of Mesoporous Silica MCM-41 after High Temperature Treatment
Shenli Zhang, Roland Faller, Pieter Stroeve and Ricardo Castro

8:45 AM
(649b) Methane-Hydrate Nucleation in Marine Environments: Insights from Molecular-Dynamics Strategies Exploring Free-Energy Landscapes
Niall J. English, Marco Lauricella, Simone Meloni and Sauro Succi

9:00 AM
(649c) Molecular Simulations of Wet Flue Gas Adsorption on 13X Zeolite
Mark Purdue, Zhiwei Qiao, Jianwen Jiang and Shamsuzzaman Farooq

9:15 AM
Break

9:30 AM
(649e) Exploring the Boundaries of Gas Adsorption Via Randomly Generated Porous Materials
Christopher E. Wilmer and Alec R. Kaija

9:45 AM
(649f) Interfacial Tension from Simulation and Theory
Xiaoqun Mu, D. N. Asthagiri and Walter G. Chapman

10:00 AM
(649g) Gas-Liquid Chromatography Column Selection By Molecular Simulation
Qile Chen and J. Ilja Siepmann

10:15 AM
(649h) Towards the Development of Single Atom Alloy Catalysts As a Means of Escaping Linear Scaling Relations
Matthew Darby, E. Charles H. Sykes, Angelos Michaelides and Michail Stamatakis

10:30 AM
(649i) Theory of Split Quantum Dot Formation in Strained-Layer Semiconductor Heteroepitaxy
Lin Du and Dimitrios Maroudas

10:45 AM
(649j) The Effect of Select Organic Compounds on Hydration of Portland Cement: Experimental and Molecular Dynamics Study
Ojas Chaudhari, Joseph Biernacki and Scott Northrup
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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