Preliminary Program subject to change
02E05 Molecular Simulation of Adsorption
OverviewThe session will cover a broad range of problems related to molecular simulations of equilibrium and non-equilibrium adsorption and capillary phenomena on surfaces and porous bodies, including Monte Carlo, molecular dynamics, density functional theory, and lattice techniques.
Primary SponsorAdsorption and Ion Exchange (02e)

Chair

Alain H. Fuchs
Professor
ENSCP
Paris Graduate School of Chemical Engineering
Paris,
France
Phone Number: 33 1 69 15 61 88
Email: alain.fuchs@enscp.fr

CoChair

Alberto Striolo
Assistant Professor
School of Chemical Biological and Materials Engineering
University of Oklahoma
Sarkeys Energy Center - Room T235
100 East Boyd
Norman, OK 73019
Phone Number: 405 325 5716
Fax Number: 405 325 5813
Email: astriolo@ou.edu
Introductory Remarks
Modeling Adsorption And Desorption In Ordered Mesoporous Materials
Bradd Libby and P. A. Monson, Univ. of Massachusetts, Dept. of Chem. Eng., Amherst, MA 01003
A Monte Carlo Study of Gas Adsorption on Atomistic Models of Templated Mesoporous Silicas
Francisco R. Hung1, Supriyo Bhattacharya2, Benoit Coasne3, Matthias Thommes4 and Keith E. Gubbins2, (1)Department of Chemical Engineering, Louisiana State University, Baton Rouge, LA 70803, (2)Center for High Performance Simulation and Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC 27606, (3)Institut Charles Gerhardt Montpellier, CNRS (UMR 56253), University Montpellier 2, and ENSCM, Montpellier cedex 5, France, (4)Quantachrome Instruments, 1900 Corporate Drive, Boynton Beach, FL 33426
Computational Investigation Of The Influence Of Surface Disorder On Wetting Behavior
Eric M. Grzelak, Dept. of Chemical and Biological Engineering, University at Buffalo, 303 Furnas Hall, Buffalo, NY 14260, Vincent K. Shen, NIST, Physical and Chemical Properties Division, 100 Bureau Dr., MS 8380, Gaithersburg, MD 20899-8380 and Jeffrey R. Errington, University at Buffalo, Dept. of Chemical and Biological Engineering, 509 Furnas Hall, Buffalo, NY 14260
Packing Induced Selectivity During Adsorption Of Long Chain N-Alkane Mixtures In Zeolites Under Liquid Phase Conditions
Sudeep Punnathanam, Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Room E136, Evanston, IL 60208 and Randall Snurr, Northwestern University, 2145 Sheridan Road, Room E136, Evanston, IL 60208
Study On Hexane Adsorption In Zeolite Itq-29 By Molecular Simulation
Miguel A. Granato1, Thijs J. H. Vlugt2 and Alírio E. Rodrigues1, (1)Department of Chemical Engineering, LSRE - Laboratory of Separation and Reaction Engineering - Faculty of Engineering - University of Porto, Rua Dr. Roberto Frias, Porto, 4200-465, Portugal, (2)Condensed Matter and Interfaces, Utrecht University, P. O. Box 80.000, Utrecht, 3508 TA
On the Crossing of Low Temperature Adsorption Isotherms of Argon on Graphite Surface
David Nicholson and Duong Do, Chemical Engineering, University of Queensland, Department of Chemical Engineering, Brisbane, 4072, Australia
The Binding Of Flue Gas Pollutants On Pd, Au, Ag, Cu And Their Alloys
Erdem Sasmaz, Chemical Engineering, Worcester Polytechnic Institute, 100 Institute Road. Goddard Hall, Department of Chemical Engineering, Worcester, MA 01609 and Jennifer Wilcox, Chemical Engineering, Worcester Polytechnic Institute, 100 Institute Road, WPI, Department of Chemical Engineering, Worcester, MA 01609
Concluding Remarks

Separations Division