Coarse-Grained Modeling of Sol-Gel Materials
Lev Gelb, Washington University, Department of Chemistry, Campus Box 1134, Saint Louis, MO 63130

We present a simple coarse-grained model of silica sol-gel materials which is applied to investigate the structural and mechanical properties of these systems. Our model, unlike many previous developments, is fully flexible and can account for bond breaking and creation upon motion of the gel structure. Simulations of gel formation, syneresis, compression, extension, and shear are performed and microscopically analyzed in order to correlate macroscale behavior with local gel structure and its evolution.

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Computational and Modeling Studies of Porous Materials

The Preliminary Program for 2005 Annual Meeting (Cincinnati, OH)