Tuesday, November 14, 2006: 12:30 PM-3:00 PM
Sutter (Hilton San Francisco)
#244 - Molecular Simulation of Adsorption I (02E01)
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:Flor R. Siperstein
12:30 PMIntroductory Remarks
12:31 PMComputer Simulation of Adsorption in Templated Molecular Recognition Materials
Lev Sarkisov, Paul R. Van Tassel
12:51 PMAdsorption from Dilute Liquid Solutions: Molecular Dynamics Simulations Using the Mean Force Method
Werner Billes, Rupert Tscheliessnig, Lukas Geyrhofer, Martin Wendland, Johann A. Fischer
1:11 PMStudies of a Lattice Model of Water Confined in a Slit Pore
J. Liu, P. A. Monson, F. Van Swol
1:31 PMWater Condensation in Hydrophobic Zeolitic Nanopores
Alain H. Fuchs
1:51 PMDensity Functional Theory Model of Adsorption on Amorphous and Microporous Silica Materials
Peter I. Ravikovitch, Alexander V. Neimark
2:11 PMMolecular Simulation of Adsorption in Polycrystalline Nanoporous Materials
Nayong Kim, Theodore T. Tsotsis, Muhammad Sahimi
2:31 PMGcmc Simulations of Adsorption of Argon in Slit Pores with Defected Walls
Duong D. Do, David Nicholson, Ha Do
2:51 PMConcluding Remarks

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