Session: Molecular Simulation of Adsorption I (2012 Annual Meeting)

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
Post-Doctoral Research Fellow
National Institute of Standards and Technology
Chemical and Biochemical Reference Data Division
100 Bureau Dr Stop 8320
Gaithersburg, MD 20899-8320
Fax Number: 301-869-4020
Email: daniel.siderius@nist.gov

Co-Chair:

Alexander V. Neimark
Rutgers, The State University of New Jersey
Chemical and Biochemical Engineering
98 Brett Road
Piscataway, NJ 08854-8058
Phone Number: 1-732-445-0834
Email: aneimark@rci.rutgers.edu

Papers:

437a

Adsorption of Atomic and Molecular Fluids in a Porous Material Using Expanded Wang-Landau Simulations
Jerome Delhommelle, University of North Dakota; Caroline Desgranges, University of North Dakota

437b

Adsorption of Carboxylate On Calcite (101 ̅4) Surface: Molecular Dynamics Simulation Approach
ByeongJae Chun, Georgia Institute of Technology; Seung Geol Lee, Georgia Institute of Technology; Giuseppe F. Brunello, Georgia Institute of Technology; Ji Il Choi, Georgia Institute of Technology; Seung Soon Jang, Georgia Institute of Technology

437c

Mechanistic Studies of Chiral Recognition of Solutes by Amylose Tris[(S)-á-Methylbenzylcarbamate]
Hung-Wei Tsui, Purdue University; Nien-Hwa Linda Wang, Purdue University; Elias I. Franses, Purdue University

437d

Molecular Screening of Alcohol and Polyol Adsorption Onto MFI-Type Zeolites
Ruichang Xiong, University of Delaware; Stanley I. Sandler, University of Delaware; Dionisios G. Vlachos, University of Delaware

437e

Molecular Simulation Studies of CO2 Adsorption From Mixtures of N2, CH4, and H2O by Microporous Carbon
Yangyang Liu, Stanford University; Jennifer Wilcox, Stanford University

437f

Pressure Enhancement in Nanopores: Effect of Pore Shape
Yun Long, North Carolina State University; Keith E. Gubbins, North Carolina State University; Erich A. Muller, Imperial College London; George Jackson, Imperial College London; Erik E. Santiso, Imperial College London

437g

Exploring Solid-Fluid Phase Behavior of Adsorbed Water Nanoconfined Between Mica and Graphene Surfaces
Cody K. Addington, North Carolina State University; Yun Long, North Carolina State University; Keith E. Gubbins, North Carolina State University

See more of this Group/Topical: Separations Division

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