Wednesday, November 19, 2008: 8:30 AM-11:00 AM
Salon I (Marriott Philadelphia Downtown)

Adsorption and Ion Exchange (02e)

#426 - Molecular Simulation of Adsorption I (02E04)
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:Heath Turner
CoSponsor(s):Computational Molecular Science and Engineering Forum (21)
8:30 AMComputational Studies of Gas Adsorption In Aerogels: The Effects of Gel Flexibility on Adsorptive Behavior
Lev D. Gelb
8:46 AMA Novel Approach for Comparison of Adsorption Equilibrium Results Between Experiments and Simulations
Pradip Chowdhury, Mayank Singla, Sasidhar Gumma
9:02 AMMolecular Simulation of Selective Paraffin Adsorption from Olefin/paraffin Mixtures by Aluminum Methylphosphonate-a
Maaike C. Kroon, Carmelo Herdes, Lourdes F. Vega
9:18 AMA Molecular Dynamics Study of Sodium Dodecyl Sulfate (SDS) at the Silica-WATER Interface: pH Effect
Naga Rajesh Tummala, Dimitrios Argyris, Alberto Striolo
9:34 AMHybrid Reverse Monte Carlo Simulations of Activated Carbons Used as Adsorbents for Chemical and Biological Warfare Agents
Jeremy C. Palmer, John K. Brennan, Keith E. Gubbins, Margaret Hurley, Alex Balboa
9:50 AMTransition from Fickian to Single-File Diffusion for Binary Lennard-Jones Mixtures In Single-Walled Carbon Nanotubes
Joshua D. Moore, Qu Chen, Ying-Chun Liu, Thomas R. Roussel, Qi Wang, Keith E. Gubbins
10:06 AMGlassy Dynamics of Confined Fluids
K. G. Ayappa, S. H. Krishnan
10:22 AMStructural Changes In Nanoporous Solids Due to Fluid Adsorption: Thermodynamic Analysis and Monte Carlo Simulations
Alain H. Fuchs, Anne Boutin, Marie Jeffroy
10:38 AMA High-Resolution Lattice Model for Adsorption: Weighted Density Functional Theory for Lattice Fluids and Application to Adsorption In Porous Materials
Daniel W. Siderius, Lev D. Gelb

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