Wednesday, November 19, 2008: 12:30 PM-3:00 PM
Salon I (Marriott Philadelphia Downtown)

Adsorption and Ion Exchange (02e)

#490 - Molecular Simulation of Adsorption II (02E05)
The session will cover a broad range of problems related to molecular simulations of equilibrium and non-equilibrium adsorption and capillary phenomena on surfaces and porous bodies, including Monte Carlo, molecular dynamics, density functional theory, and lattice techniques.
Chair:Alexander V. Neimark
CoChair:Alain H. Fuchs
CoSponsor(s):Computational Molecular Science and Engineering Forum (21)
12:30 PMMolecular Modeling of Enantioselective Adsorption In Homochiral Metal-Organic Frameworks
Xiaoying Bao, Linda J. Broadbelt, Randall Q. Snurr
12:45 PMPredicting the Capability of Metal Organic Frameworks to Selectively Pre-Concentrate Energetic Molecules
Ruichang Xiong, Jared T Fern, David J. Keffer, Miguel A. Fuentes-Cabrera, Don M. Nicholson
1:00 PMEffect of Water on Binary Adsorption of Nitrogen and Oxygen In Zeolite Na-X: A Molecular Simulation Study
Craig R. Powers, Edward J. Maginn
1:15 PMAdsorption of Sulfur Hexafluoride on Mcm-41: Predictions from Molecular Simulations
Aurelio Olivet, Lourdes F. Vega
1:30 PMHow Does Nanoscale Roughness Influence Wetting Behavior?
Eric M. Grzelak, Jeffrey R. Errington
1:45 PMMetal–Organic Frameworks for CO2 Storage and CO2/CH4 Separation
Ravichandar Babarao, Jianwen Jiang
2:00 PMComputational Investigation of Window Size Effects on Gas Transport In High Silica 8-Ring Zeolites
Preeti Kamakoti, Sang-Eun Jee, Ronald R. Chance, Sebastian C. Reyes, David S. Sholl
2:15 PMMolecular Simulation of CO2 and CO2/CH4 Mixture Adsorption and Diffusion In Metal-Organic Frameworks
Jinchen Liu, Seda Keskin, Rees B. Rankin, J. Karl Johnson, David S. Sholl
2:30 PMMolecular Modeling and Adsorption Properties of Silica Templated Mesoporous Carbons
Surendra K. Jain, Keith E. Gubbins, Roland J.-M. Pellenq

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