509 Molecular Simulation of Adsorption II

Wednesday, October 31, 2012: 12:30 PM
405 (Convention Center )
Description:
This session presents the most recent advances in the molecular simulations of adsorbents, adsorption phenomena, molecular recognition, adsorption properties and parameters, and mass transfer kinetics and properties.

Sponsor:
Adsorption and Ion Exchange
Co-Sponsor(s):
Thermodynamics and Transport Properties (01a)

Chair:
Peter I. Ravikovitch
Email: peter.ravikovitch@exxonmobil.com

Co-Chair:
Cynthia Lo
Email: clo@wustl.edu


12:30 PM
(509a) Using SAFT-FMT-DFT to Model the Adsorption of Light Gases and Hydrocarbons in Activated Carbon
Lucas A. Mitchell, Bryan J. Schindler, Carolina dos Ramos, Clare McCabe, Peter T. Cummings and M. Douglas LeVan

12:51 PM
(509b) Removal of Oxygenated Species From Liquid Toluene by Adsorption
Cristian Brunchi, Andrzej I. Stankiewicz, Herman J. M. Kramer and Thijs J. H. Vlugt

1:12 PM
(509c) Multicomponent Adsorption of Alcohols Onto Silicalite-1 From Aqueous Solution: Assessment of Ideal Adsorbed Solution Theory
Peng Bai, Michael Tsapatsis and J. Ilja Siepmann

1:33 PM
(118g) Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived From Periodic Dispersion-Corrected DFT Calculations
Hanjun Fang, Preeti Kamakoti, Ji Zang, Stephen Cundy, Charanjit Paur, Peter I. Ravikovitch and David S. Sholl

1:54 PM
(509e) CO2 /CH4 Separation in Zeolite-Like Metal Organic Frameworks
Baris Demir and M. Göktug Ahunbay

2:15 PM
(509f) Carbon Dioxide Adsorption On Mesoporous Amorphous Silica Surfaces with Tethered Propylamine Groups
Aleksey Vishnyakov, Aatto Laaksonen and LiJun Chen

2:36 PM
(509g) First-Principles Study of H2O Adsorption On the NaBH4(100) Surface
Ping Li, J. Karl Johnson and Michael A Matthews
See more of this Group/Topical: Separations Division
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