| 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 AM | 426a | Computational Studies of Gas Adsorption In Aerogels: The Effects of Gel Flexibility on Adsorptive Behavior Lev D. Gelb | |
| 8:46 AM | 426b | A Novel Approach for Comparison of Adsorption Equilibrium Results Between Experiments and Simulations Pradip Chowdhury, Mayank Singla, Sasidhar Gumma | |
| 9:02 AM | 426c | Molecular Simulation of Selective Paraffin Adsorption from Olefin/paraffin Mixtures by Aluminum Methylphosphonate-a Maaike C. Kroon, Carmelo Herdes, Lourdes F. Vega | |
| 9:18 AM | 426d | A Molecular Dynamics Study of Sodium Dodecyl Sulfate (SDS) at the Silica-WATER Interface: pH Effect Naga Rajesh Tummala, Dimitrios Argyris, Alberto Striolo | |
| 9:34 AM | 426e | Hybrid 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 AM | 426f | Transition 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 AM | 426g | Glassy Dynamics of Confined Fluids K. G. Ayappa, S. H. Krishnan | |
| 10:22 AM | 426h | Structural Changes In Nanoporous Solids Due to Fluid Adsorption: Thermodynamic Analysis and Monte Carlo Simulations Alain H. Fuchs, Anne Boutin, Marie Jeffroy | |
| 10:38 AM | 426i | A 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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