Session: Molecular Simulation of Adsorption I (2008 Annual Meeting)

Molecular Simulation of Adsorption I

Wednesday, November 19, 2008: 8:30 AM

Salon I (Marriott Philadelphia Downtown)

Description:

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.

Sponsor:

Adsorption and Ion Exchange

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Chair:

Alexander V. Neimark
Email: aneimark@rci.rutgers.edu

CoChair:

Heath Turner
Email: hturner@coe.eng.ua.edu

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 and 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 and 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 and 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 and 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 and Keith E. Gubbins

10:06 AM

(426g) Glassy Dynamics of Confined Fluids
K. G. Ayappa and 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 and 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 and Lev D. Gelb

See more of this Group/Topical: Separations Division

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