2010 Annual Meeting

Session: Molecular Simulation of Adsorption I

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.

Chair

Alexander V. Neimark, Rutgers University

Co-Chair

Peter Ravikovitch, ExxonMobil Research and Engineering

Presentations

12:30 PM

(109a) Molecular Modeling of Nanoporous Carbons: Atomistic Models and Simulated Adsorption
Jeremy C. Palmer, John K. Brennan, Keith E. Gubbins

12:48 PM

(109b) Characterization of Carbonaceous Materials by Simulations of CO2 Adsorption
Santiago Builes, Lourdes F. Vega, Roger Gadiou, Cathie Vix-Guterl, Camelia Ghimbeu, Julien Parmentier, Thomas Roussel

01:06 PM

(109c) Simulated Adsorption and Characterization of Novel Nanoporous Polymers
Gregory S. Larsen, Ping Lin, Coray M. Colina

01:24 PM

(109d) Quasi-High Pressure Effects in Nanopores
Yun Long, Jeremy C. Palmer, Keith E. Gubbins, Benoit Coasne, Malgorzata Sliwinska-Bartkowiak

01:42 PM

(109e) Expansion and Contraction of Mesoporous Adsorbents: Macroscopic Approach and Density Functional Theory
Gennady Gor, Alexander V. Neimark

02:00 PM

(109f) Oligomer Adsorption in Cylindrical Pores: a Comparison of Density Functional Theory and Discontinuous Molecular Dynamics Simulation
L. Anderson Strickland, Clare McCabe, Peter Cummings, Stepan Hlushak

02:18 PM

(109g) Studies of Polymer Adsorption Using the Incremental Gauge Cell Monte Carlo Method
Christopher J. Rasmussen, Alexander V. Neimark, Aleksey Vishnyakov

02:36 PM

(109h) Quantum Effect-Mediated Molecular Sieving of Hydrogen Isotopes
Suresh K. Bhatia, H. Jobic, Thanh Nguyen