2008 Annual Meeting

Session: 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, Rutgers, The State University of New Jersey

Co-Chair

Heath Turner, University of Alabama

Presentations

08:30 AM

(426a) Computational Studies of Gas Adsorption In Aerogels: The Effects of Gel Flexibility on Adsorptive Behavior
Lev D. Gelb

08:46 AM

(426b) A Novel Approach for Comparison of Adsorption Equilibrium Results Between Experiments and Simulations
Pradip Chowdhury, Mayank Singla, Sasidhar Gumma

09:02 AM

(426c) Molecular Simulation of Selective Paraffin Adsorption from Olefin/paraffin Mixtures by Aluminum Methylphosphonate-a
Maaike C. Kroon, Carmelo Herdes, Lourdes F. Vega

09:18 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

09:34 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

09:50 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