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Molecular Simulation of Adsorption I:

Friday, November 13, 2009: 8:30 AM
Canal B (Gaylord Opryland Hotel)

Description:
This session seeks submissions on molecular simulation of adsorption phenomena and systems.


Sponsor:
Adsorption and Ion Exchange
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)


Chair:
Alexander V. Neimark
Email: aneimark@rci.rutgers.edu

Co-Chair:
Francisco R. Hung
Email: frhung@gmail.com


8:30 AM
(665a) Computer Simulation of Adsorption and Molecular Recognition Phenomena in Imprinted Polymers
Eduardo M. A. Dourado, Carmelo Herdes and Lev Sarkisov

8:45 AM
(665b) Computational Study of Small Molecules with the Open Metal Sites in Cu-BTC and CPO-Ni-27
Taku Watanabe and David Sholl

9:00 AM
(665c) Low Coverage Adsorption Properties of Hydrocarbons On the Metal-Organic Framework MIL-47 Studied by Monte Carlo Simulations and Pulse Chromatography
Joeri F.M. Denayer, Vincent Finsy, Gino Baron, Elena García-Pérez, Patrick Merkling, Dirk De Vos, Michael Maes, Luc Alaerts and Sofia Calero

9:15 AM
(665d) Molecular Modeling of the Adsorption of Harmful Gases in Metal-Organic Frameworks
A. Ozgur Yazaydin and Randall Q. Snurr

9:30 AM
(665e) Molecular Simulation Study of CO2 Selectively Capture From Pre- and Post-Combustion Mixture Using Latent Porous Crystal Copper-Organic Framework Adsorbents
Trinh Tran and Christian M. Lastoskie

9:45 AM
(665f) Dynamic Mean Field Theory for Fluids in Porous Materials: Comparison with Higher Order Approximations and Molecular Simulations
John Edison and Peter A. Monson

10:00 AM
(665g) Exploring the Adsorption and Dynamics of Water in Zeolite-Like Metal-Organic Frameworks Using Atomistic Simulations
Anjaiah Nalaparaju, Ravichandar Babarao, X.S. Zhao and Jianwen Jiang

10:15 AM
(665h) Grand Canonical Monte Carlo Simulations of CO2 and N2 Adsorption in Na-ZSM-5
Sofranita Gunawan, David A. Newsome and Marc-Olivier Coppens

10:30 AM
(665i) A Comparison of Experimental Diffusion Coefficients of Small Gases in Silicalite-1 with Molecular Dynamics Predictions Based On COMPASS and CVFF Forcefields
Anthony J. Huth, Jacob F. Murphy, Jared S. Troyer and Vadim Guliants

10:45 AM
(665j) Atomistic Models of Activated Carbons
Jeremy C. Palmer, John K. Brennan, Margaret Hurley, Alex Balboa and Keith E. Gubbins
See more of this Group/Topical: Separations Division