2009 Annual Meeting

Session: Molecular Simulation of Adsorption I:

Chair

Alexander V. Neimark, Rutgers, The State University of New Jersey

Presentations

08:30 AM

(665a) Computer Simulation of Adsorption and Molecular Recognition Phenomena in Imprinted Polymers
Eduardo M. A. Dourado, Carmelo Herdes

08:45 AM

(665b) Computational Study of Small Molecules with the Open Metal Sites in Cu-BTC and CPO-Ni-27
Taku Watanabe, David S. Sholl

09:00 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, Luc Alaerts, Michael Maes

09:15 AM

(665d) Molecular Modeling of the Adsorption of Harmful Gases in Metal-Organic Frameworks
A. Ozgur Yazaydin, Randall Q. Snurr

09:30 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

09:45 AM

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

10:00 AM

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

10:15 AM

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

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, Vadim Guliants

10:45 AM

(665j) Atomistic Models of Activated Carbons
John K. Brennan, Margaret Hurley, Alex Balboa, Keith E. Gubbins