Session: Molecular Simulation of Adsorption II (2008 Annual Meeting)

Wednesday, November 19, 2008: 12:30 PM

Salon I (Marriott Philadelphia Downtown)

Description:

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.

Sponsor:

Adsorption and Ion Exchange

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Chair:

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

CoChair:

Alain H. Fuchs
Email: alain.fuchs@enscp.fr

12:30 PM

(490a) Molecular Modeling of Enantioselective Adsorption In Homochiral Metal-Organic Frameworks
Xiaoying Bao, Linda J. Broadbelt and Randall Q. Snurr

12:45 PM

(490b) Predicting the Capability of Metal Organic Frameworks to Selectively Pre-Concentrate Energetic Molecules
Ruichang Xiong, Jared T Fern, David J. Keffer, Miguel A. Fuentes-Cabrera and Donald M. Nicholson

1:00 PM

(490c) Effect of Water on Binary Adsorption of Nitrogen and Oxygen In Zeolite Na-X: A Molecular Simulation Study
Craig R. Powers and Edward J. Maginn

1:15 PM

(490d) Adsorption of Sulfur Hexafluoride on Mcm-41: Predictions from Molecular Simulations
Aurelio Olivet and Lourdes F. Vega

1:30 PM

(490e) How Does Nanoscale Roughness Influence Wetting Behavior?
Eric M. Grzelak and Jeffrey R. Errington

1:45 PM

(490f) Metal–Organic Frameworks for CO2 Storage and CO2/CH4 Separation
Ravichandar Babarao and Jianwen Jiang

2:00 PM

(490g) Computational 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 and David S. Sholl

2:15 PM

(490h) Molecular Simulation of CO2 and CO2/CH4 Mixture Adsorption and Diffusion In Metal-Organic Frameworks
Jinchen Liu, Seda Keskin, Rees B. Rankin, J. Karl Johnson and David S. Sholl

2:30 PM

(490i) Molecular Modeling and Adsorption Properties of Silica Templated Mesoporous Carbons
Surendra K. Jain, Keith E. Gubbins and Roland J.-M. Pellenq

See more of this Group/Topical: Separations Division

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