Preliminary Program subject to change
02E01 Molecular Simulation of Adsorption I
OverviewThe 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.
Primary SponsorAdsorption and Ion Exchange (02e)

Chair

Alexander V. Neimark
Research Director
TRI/Princeton
601 Prospect Avenue
Princeton, NJ 08540
Phone Number: (609) 430 4818
Email: aneimark@triprinceton.org

CoChair

Flor R. Siperstein
Departament d'Enginyeria Química
Universitat Rovira i Virgili
Av dels Paisos Catalans, 26
Tarragona,
Spain
Phone Number: 34-977-55-9680
Fax Number: 34-977-55-9680
Email: flor.siperstein@urv.net
Introductory Remarks
Computer Simulation of Adsorption in Templated Molecular Recognition Materials
Lev Sarkisov, School of Engineering and Electronics, Institute for Materials and Processes, University of Edinburgh, Edinburgh, United Kingdom and Paul R. Van Tassel, Yale University, New Haven, CT 06520
Adsorption from Dilute Liquid Solutions: Molecular Dynamics Simulations Using the Mean Force Method
Werner Billes, Rupert Tscheliessnig, Lukas Geyrhofer, Martin Wendland and Johann A. Fischer, Institut Verfahrens- und Energietechnik, Universitaet Bodenkultur, Muthgasse 107, Wien, A-1190, Austria
Studies of a Lattice Model of Water Confined in a Slit Pore
J. Liu, Chem. Eng., Univ. of Massachusetts, Dept. of Chem. Eng., Amherst, MA 01003, P. A. Monson, Univ. of Massachusetts, Dept. of Chem. Eng., Amherst, MA 01003 and F. Van Swol, Advanced Materials Lab, University of New Mexico and Sandia National laboratories, 1001 University Blvd. SE, Albuquerque, NM 87106
Water Condensation in Hydrophobic Zeolitic Nanopores
Alain H. Fuchs, Paris School of Chemical Engineering (ENSCP), 11, rue Pierre et Marie Curie, Paris, 75005, France
Density Functional Theory Model of Adsorption on Amorphous and Microporous Silica Materials
Peter I. Ravikovitch and Alexander V. Neimark, TRI/Princeton, 601 Prospect Ave, Princeton, NJ 08542
Molecular Simulation of Adsorption in Polycrystalline Nanoporous Materials
Nayong Kim, University of Southern California, 925 West. 37th St. HED 216, Los Angeles, CA 90089, Theodore T. Tsotsis, The mork family department of chemical Engineering and Materials Science, University of Southern Californai, 925 bloomwalk HED 216, Los Angeles, CA 90089 and Muhammad Sahimi, Mork Family Department of Chemical Engineering and Material Science, University of Southern California, 925 Bloom Walk HED 216, Los Angeles, CA 90089-1211
Gcmc Simulations of Adsorption of Argon in Slit Pores with Defected Walls
Duong D. Do1, David Nicholson2 and Ha Do2, (1)University of Queensland, Department of Chemical Engineering, Brisbane, 4072, Australia, (2)Chemical Engineering, University of Queensland, Department of Chemical Engineering, Brisbane, Queensland 4072, Australia
Concluding Remarks

Separations Division