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Molecular Simulation of Adsorption II:

Friday, November 13, 2009: 12:30 PM
Canal B (Gaylord Opryland Hotel)

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:
Peter A. Monson
Email: monson@ecs.umass.edu

Co-Chair:
Alberto Striolo
Email: astriolo@ou.edu


12:30 PM
(700a) Calculation of Chemical Potential of Free and Adsorbed Polymers
Christopher J. Rasmussen, Aleksey Vishnyakov and Alexander V. Neimark

12:45 PM
(700b) Using Molecular Simulation to Understand Wetting at Rough Surfaces
Eric M. Grzelak and Jeffrey R. Errington

1:00 PM
(700c) Water Adsorption On Mica: Redistribution and Film Growth
Ateeque Malani and K. G. Ayappa

1:15 PM
(700d) Molecular-Based Mechanism of Surface Overcharging On Graphene/Aqueous Poly/Electrolyte Interfaces
Ariel A. Chialvo and J. Michael Simonson

1:30 PM
(700e) The Effect of Charge Distribution On RDX Adsorption in IRMOF-10
Ruichang Xiong, David J. Keffer, Miguel Fuentes-Cabrera, Donald M. Nicholson, Andrea Mcihalkova, Tetyana Petrova, Jerzy Leszczynski, Khorgolkhuu Odbadrakh and James P. Lewis

1:45 PM
(700f) Impact of Structural Factors On the Adsorption Properties of Metal Organic Frameworks (MOFs)
Jagadeswara R. Karra and Krista Walton

2:00 PM
(700g) Grand Canonical Monte Carlo Simulations of Adsorption Isotherms of Pure and Binary Mixtures of Hydrogen-Methane in MOF-5, MOF-177, IRMOF-11, MOF-14 and MOF-74
Marco Gallo, Lilia Eugenia Serrato and Daniel Glossman-Mitnik

2:15 PM
(700h) A Molecular Dynamics and Grand Canonical Monte Carlo Study of Small Gas Molecules in Siliceous Decadodecasil 3R
Anthony J. Huth and Vadim Guliants

2:30 PM
(700i) Adsorption Kinetics of Propane and Propylene in 13X Zeolite
Miguel A. Granato and Alirio Rodrigues
See more of this Group/Topical: Separations Division