(138d) Modeling the Formation of Ordered Nanoporous Silica Materials

Porous materials are ubiquitous in modern technology. Traditional applications include catalysis and adsorption separations, while more recent applications include membrane separations, biosensors, drug delivery and low-k dielectrics for microelectronics. The development of new porous materials with controlled pore structure that can be tailored for specific applications is a very active area of materials research. Understanding how such materials form and how to control the pore geometries will help facilitate advanced applications of these materials. Molecular modeling of syntheses of porous materials is challenging because large system sizes are needed to have representative sampling of the processes, and long time scales are required to observe the formation of ordered structures. In this presentation we describe the development and application of models of porous material assembly, focusing on silica materials. We show how quite simple models based on the assembly of corner-sharing silica tetrahedra can describe the self-assembly of a wide range of ordered nanoporous materials, including ordered mesoporous silicas and all-silica zeolite frameworks.