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Proceedings
2005 Annual Meeting
Computational Molecular Science and Engineering Forum
Computational and Modeling Studies of Porous Materials
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
