2005 Annual Meeting

Session: Molecular Simulation of Adsorption

Chair

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

Presentations

12:30 PM

(223a) Adsorption Simulations and Biology: Grand Canonical Monte Carlo Calculations of Binding Locations, Occupancy, and Free Energies of Xenon in Comp and Mutant Phage T4 Lysozyme L99a
Brian K. Peterson, Carlos A. Valenzuela, Juan Carlos Sacristan Martin, Nicholas P. Franks

12:50 PM

(223b) Water Adsorption Isotherms in Molecularly Reconstructed Models of Activated and Un-Activated Carbons Obtained from Saccharose
Alberto Striolo, Surendra K. Jain, Jorge P. Pikunic, Roland J.-M. Pellenq, Ariel Chialvo, Keith E. Gubbins, Peter T. Cummings

01:10 PM

(223c) Coarse Graining of Molecular Models for Fluids in Porous Materials
Bradd Libby, Peter A. Monson

01:30 PM

(223d) Adsorption of Nitrogen and Methane in Ets-4
Gemma Bosch, Flor R. Siperstein, Martin Lisal

01:50 PM

(223e) Adsorption of Water in Polyoxoniobate Materials. a Molecular Simulation Investigation
James P. Larentzos, May Nyman, François Bonhomme

02:10 PM

(223f) Density Functional Theory Model of Adsorption on Amorphous and Microporous Solids
Alexander V. Neimark

02:30 PM

(223g) Comparison of Adsorption of Spherical and Non-Spherical Nitrogen in Parallel Slit Pores Using Density Functional Theory: Density Profiles and Pore Size Distributions
Bryan J. Schindler, Clare McCabe, Peter T. Cummings