CAREER: Multi-Scale Modeling of Sol-Gel Materials

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In this CAREER award funded by the Theoretical and Computational Chemistry Program in the Chemistry Division and the Division of Chemical and Transport Systems, Lev Gelb will develop novel methods for simulating the preparation of sol-gel materials and other real-world substances. A multi-scale approach integrating molecular and meso-scale descriptions will be used. The initial focus will be on atomically realistic models of silica based porous materials generated by sol-gel synthesis. Examples of such materials are controlled-pore glasses, silica xerogels and silica aerogels. Later work will be extended to the group of mixed oxides, non-siliceous materials, nanoscale thin films, and templated gels. Sophisticated characterization methods will be used to compare model and experimental materials, and these methods will be applied to new areas such as thin films and templating. In the teaching component of this work Gelb will bring molecular modeling ideas into the chemistry curriculum, both through a course in molecular modeling and through efforts to incorporate these methods and ideas into existing freshman chemistry and physical chemistry courses. Specifically, he will develop a new "hands-on" course in computational chemistry as well as sophisticated visualization tools for in-class demonstrations, and he will invite undergraduate students to participate in his research activities.The development of computer models and algorithms for simulating nanoscale material structure is an important research area. Such models have considerable value in understanding nanoscale phenomena occurring in adsorption and catalysis, as well as in the context of materials characterization. The characterization of the computer-generated materials allows comparison of calculations with data from real materials and results in a refinement of the simulation techniques. The application of these advanced simulation methods to the rational design of sol-gel materials has implications in chromatography, sensing, catalysis and separations. The educational component of the project can be expected to impact chemistry students by improving their knowledge of computational methods and exposing them to visualization techniques.