1. Three-dimensional reconstruction of mesoporous materials from gas adsorption and structure factor data
Lev D. Gelb, Department of Chemistry, Washington University in St. Louis
St. Louis, MO 63130, USA
Many technologically important porous materials, including silica gels and phase-separated glasses, are not crystalline but amorphous. In order to understand the internal structure of these materials and the behavior of fluids and gases trapped in them, we need accurate three-dimensional material models.
Our goal in this work is to provide methods for the generation of three-dimensional models (reconstructions) of mesoporous materials from experimental gas adsorption data and, when available, structure factors and other characterizations.
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We use evolutionary optimization methods to efficiently generate “trial” material models which have properties (gas adsorption isotherms and structure factors) similar to target data.
Example: reconstruction of a “target” Vycor glass model using structure factor data. After 1000 generations, the texture and statistical properties of the best optimized structure closely resemble those of the target material.
target