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