2008 Annual Meeting

Session: Molecular Simulation of Adsorption II

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, Rutgers, The State University of New Jersey

Co-Chair

Alain H. Fuchs, ParisTech

Presentations

12:30 PM

(490a) Molecular Modeling of Enantioselective Adsorption In Homochiral Metal-Organic Frameworks
Xiaoying Bao, Linda J. Broadbelt, 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, Donald M. Nicholson

01:00 PM

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

01:15 PM

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

01:30 PM

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

01:45 PM

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

02:00 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, David Sholl

02:15 PM

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

02:30 PM

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