Molecular Simulation of Adsorption II

Conference

AIChE Annual Meeting

Year

2006

Proceeding

2006 Annual Meeting

Group

Separations Division

Type

Oral

Room

Sutter

Location

Hilton San Francisco

Time

Tuesday, November 14, 2006 - 3:15pm to 5:45pm

Chair(s)

Siperstein, F. R., Universitat Rovira i Virgili

Co-chair(s)

Neimark, A. V., Rutgers, The State University of New Jersey

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

Presentations

3:15 PM

Introductory Remarks

3:16 PM

(289a) Design of Organically Modified Silicas for Carbon Dioxide Adsorption

3:36 PM

(289b) Simulation of Adsorption in a Modified Zeolite Y Used for Separating Chiral Compounds

3:56 PM

(289c) Molecular Simulation of Liquid Phase Adsorption of Chain Molecules in Zeolites

4:16 PM

(289d) Selectivities for Binary Mixtures of Hydrogen/Methane and Hydrogen/Carbon Dioxide in Silicalite and Ets-10 by Grand Canonical Monte Carlo Techniques

4:36 PM

(289e) Determining Contact Angles from Molecular Simulation

Eric M. Grzelak

4:56 PM

(289f) A Molecular Dynamics Investigation of the Relative Stability of Alkaline Earth Metal-Chloride Complexes in Aqueous Solutions and on Gibbsite Surfaces

5:16 PM

(289g) Molecular Simulation of Water Adsorption in Silicalite: Effect of Silanol Groups and Different Cations

5:36 PM

Concluding Remarks

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