Session: Molecular Simulation of Adsorption I: (2009 Annual Meeting)

Description:

This session seeks submissions on molecular simulation of adsorption phenomena and systems.

Sponsor:

Adsorption and Ion Exchange

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Chair:

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

Co-Chair:

Francisco R. Hung

Papers:

665a

Computer Simulation of Adsorption and Molecular Recognition Phenomena in Imprinted Polymers
Eduardo M. A. Dourado, University of Edinburgh; Carmelo Herdes, Universidade de Évora; Lev Sarkisov, University of Edinburgh

665b

Computational Study of Small Molecules with the Open Metal Sites in Cu-BTC and CPO-Ni-27
Taku Watanabe, Georgia Institute of Technology; David Sholl, Georgia Institute of Technology

665c

Low Coverage Adsorption Properties of Hydrocarbons On the Metal-Organic Framework MIL-47 Studied by Monte Carlo Simulations and Pulse Chromatography
Joeri F.M. Denayer, Vrije Universiteit Brussel; Vincent Finsy, Vrije Universiteit Brussel; Gino Baron, Vrije Universiteit Brussel; Elena García-Pérez, University Pablo de Olavide; Patrick Merkling, University Pablo de Olavide; Dirk De Vos, Katholieke Universiteit Leuven; Michael Maes, Katholieke Universiteit Leuven; Luc Alaerts, Katholieke Universiteit Leuven; Sofia Calero, University Pablo de Olavide

665d

Molecular Modeling of the Adsorption of Harmful Gases in Metal-Organic Frameworks
A. Ozgur Yazaydin, Northwestern University; Randall Q. Snurr, Northwestern University

665e

Molecular Simulation Study of CO2 Selectively Capture From Pre- and Post-Combustion Mixture Using Latent Porous Crystal Copper-Organic Framework Adsorbents
Trinh Tran, University of Michigan; Christian M. Lastoskie, University of Michigan

665f

Dynamic Mean Field Theory for Fluids in Porous Materials: Comparison with Higher Order Approximations and Molecular Simulations
John Edison, Univ. of Massachusetts; Peter A. Monson, Univ. of Massachusetts

665g

Exploring the Adsorption and Dynamics of Water in Zeolite-Like Metal-Organic Frameworks Using Atomistic Simulations
Anjaiah Nalaparaju, National University of Singapore; Ravichandar Babarao, National University of Singapore; X.S. Zhao, National University of Singapore; Jianwen Jiang, National University of Singapore

665h

Grand Canonical Monte Carlo Simulations of CO₂ and N₂ Adsorption in Na-ZSM-5
Sofranita Gunawan, DelftChemTech; David A. Newsome, DelftChemTech; Marc-Olivier Coppens, Rensselaer Polytechnic Institute

665i

A Comparison of Experimental Diffusion Coefficients of Small Gases in Silicalite-1 with Molecular Dynamics Predictions Based On COMPASS and CVFF Forcefields
Anthony J. Huth, University of Cincinnati; Jacob F. Murphy, University of Cincinnati; Jared S. Troyer, University of Cincinnati; Vadim Guliants, University of Cincinnati

665j

Atomistic Models of Activated Carbons
Jeremy C. Palmer, North Carolina State University; John K. Brennan, U.S. Army Research Laboratory; Margaret Hurley, US Army Research Laboratory; Alex Balboa, U.S. Army Edgewood Chemical Biological Research Center; Keith E. Gubbins, North Carolina State University

See more of this Group/Topical: Separations Division

<< Previous Session | Next Session >>