2005 Annual Meeting

Session: Computational and Modeling Studies of Porous Materials

Chair

Kendall T. Thomson, Purdue University

Co-Chair

Jeffrey J. Potoff, Wayne State University

Presentations

12:30 PM

(597a) Development of Realistic Models of MCM-41 Materials for Gas Adsorption Studies
Benoit Coasne, Francisco R. Hung, Keith E. Gubbins

12:55 PM

(597b) Coarse-Grained Modeling of Sol-Gel Materials
Lev Gelb

01:20 PM

(597c) Modeling Porous Carbons by Reverse Monte Carlo and Simultaneous Energy Minimization
Surendra K. Jain, Jorge P. Pikunic, Roland J.-M. Pellenq, Keith E. Gubbins

01:45 PM

(597d) Calibration of an Electronegativity Equalization Method Based on Dft Results to Evaluate the Partial Charges, Global Softness, and Local Softness of Zeolite Structures
Luis Bollmann, W. Nicholas Delgass

02:10 PM

(597e) Self-Assembly of Ordered Organic-Inorganic Materials
Alessandro Patti, Allan D. Mackie, Flor R. Siperstein

02:35 PM

(597f) Modeling and Simulation of the Formation of Carbon Molecular Sieves by Carbon Deposition: Non-Linear Stochastic Approach
Andres Argoti, W. P. Walawender, S. T. Chou