| Friday, 4 November 2005: 12:30 PM-3:00 PM | |||
| 264 (Cincinnati Convention Center) | |||
Computational Molecular Science and Engineering Forum (21) | |||
| #597 - Computational and Modeling Studies of Porous Materials (21020) | |||
| Computational and modeling studies of porous materials | |||
| CoChair: | Jeffrey J. Potoff | ||
| Chair: | Kendall T. Thomson | ||
| 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 | |
| 1:20 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 | |
| 1:45 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, Hugh W. Hillhouse, W. Nicholas Delgass | |
| 2:10 PM | 597e | Self-Assembly of Ordered Organic-Inorganic Materials Alessandro Patti, Allan D. Mackie, Flor R. Siperstein | |
| 2:35 PM | 597f | Modeling and Simulation of the Formation of Carbon Molecular Sieves by Carbon Deposition: Non-Linear Stochastic Approach A. Argoti, L. T. Fan, W. P. Walawender, S. T. Chou | |
| Sponsor: | Computational Molecular Science and Engineering Forum | ||
| Cosponsors: | Engineering Sciences and Fundamentals | ||
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