Session: Molecular Simulation of Adsorption I (2010 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:

Alexander V. Neimark
Rutgers University
Department of Chemical and Biochemical Engineering
98 Brett Road
Piscataway, NJ 08854-8058
Phone Number: 732-445-0834
Email: aneimark@Rutgers.edu

Co-Chair:

Peter I. Ravikovitch
ExxonMobil Research and Engineering Co
Annandale, NJ 08801
Phone Number: 908- 730-2280
Email: peter.ravikovitch@exxonmobil.com

Papers:

109a

Molecular Modeling of Nanoporous Carbons: Atomistic Models and Simulated Adsorption
Jeremy C. Palmer, North Carolina State University; John K. Brennan, U.S. Army Research Laboratory; Keith E. Gubbins, North Carolina State University

109b

Characterization of Carbonaceous Materials by Simulations of CO2 Adsorption
Santiago Builes, ICMAB-CSIC and MatGas Research Center; Thomas Roussel, ICMAB-CSIC and MatGas Research Center; Camelia Ghimbeu, Institut de Science des Matériaux de Mulhouse - CNRS; Julien Parmentier, Institut de Science des Matériaux de Mulhouse - CNRS; Roger Gadiou, Institut de Science des Matériaux de Mulhouse - CNRS; Cathie Vix-Guterl, Institut de Science des Matériaux de Mulhouse - CNRS; Lourdes F. Vega, ICMAB-CSIC, MatGas Research Center and Air Products and Chemicals, Inc

109c

Simulated Adsorption and Characterization of Novel Nanoporous Polymers
Gregory S. Larsen, The Pennsylvania State University; Ping Lin, Pennsylvania State University-University Park; Coray M. Colina, Pennsylvania State University

109d

Quasi-High Pressure Effects in Nanopores
Yun Long, North Carolina State University; Jeremy C. Palmer, North Carolina State University; Benoit Coasne, CNRS (UMR 5617) & Université de Montpellier II; Malgorzata Sliwinska-Bartkowiak, Adam Mickiewicz University; Keith E. Gubbins, North Carolina State University

109e

Expansion and Contraction of Mesoporous Adsorbents: Macroscopic Approach and Density Functional Theory
Gennady Gor, Rutgers University; Alexander V. Neimark, Rutgers University

109f

Oligomer Adsorption in Cylindrical Pores: a Comparison of Density Functional Theory and Discontinuous Molecular Dynamics Simulation
L. Anderson Strickland, Vanderbilt University; Stepan Hlushak, Institute for Condensed Matter Physics; Peter Cummings, Vanderbilt University; Clare McCabe, Vanderbilt University

109g

Studies of Polymer Adsorption Using the Incremental Gauge Cell Monte Carlo Method
Christopher J. Rasmussen, Rutgers, The State University of New Jersey; Aleksey Vishnyakov, Rutger, The State University of New Jersey; Alexander V. Neimark, Rutgers, The State University of New Jersey

109h

Quantum Effect-Mediated Molecular Sieving of Hydrogen Isotopes
Suresh K. Bhatia, The University of Queensland; Thanh Nguyen, The University of Queensland; H. Jobic, Institut de Recherches sur la Catalyse et l'Environnement

See more of this Group/Topical: Separations Division

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