437 Molecular Simulation of Adsorption I

Wednesday, October 31, 2012: 8:30 AM
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):
Computational Molecular Science and Engineering Forum (21)

Chair:
Daniel W. Siderius
Email: daniel.siderius@nist.gov

Co-Chair:
Alexander V. Neimark
Email: aneimark@rci.rutgers.edu


8:30 AM
(437a) Adsorption of Atomic and Molecular Fluids in a Porous Material Using Expanded Wang-Landau Simulations
Jerome Delhommelle and Caroline Desgranges

8:52 AM
(437b) Adsorption of Carboxylate On Calcite (101 ̅4) Surface: Molecular Dynamics Simulation Approach
ByeongJae Chun, Seung Geol Lee, Giuseppe F. Brunello, Ji Il Choi and Seung Soon Jang

9:14 AM
(437c) Mechanistic Studies of Chiral Recognition of Solutes by Amylose Tris[(S)-á-Methylbenzylcarbamate]
Hung-Wei Tsui, Nien-Hwa Linda Wang and Elias I. Franses

9:36 AM
(437d) Molecular Screening of Alcohol and Polyol Adsorption Onto MFI-Type Zeolites
Ruichang Xiong, Stanley I. Sandler and Dionisios G. Vlachos

9:58 AM
(437e) Molecular Simulation Studies of CO2 Adsorption From Mixtures of N2, CH4, and H2O by Microporous Carbon
Yangyang Liu and Jennifer Wilcox

10:20 AM
(437f) Pressure Enhancement in Nanopores: Effect of Pore Shape
Yun Long, Keith E. Gubbins, Erich A. Muller, George Jackson and Erik E. Santiso

10:42 AM
(437g) Exploring Solid-Fluid Phase Behavior of Adsorbed Water Nanoconfined Between Mica and Graphene Surfaces
Cody K. Addington, Yun Long and Keith E. Gubbins
See more of this Group/Topical: Separations Division
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