Formation of Porous Materials Using a Lattice Model

Zeolites are of great importance in modern technology with applications in catalysis, separations, biosensing and microelectronics. Despite the importance of zeolites, our understanding of how they form, and of the thermodynamics that govern their crystallization remain rather poor. Developing such understanding would assist in the fabrication of new zeolites with tailor-made structures for advanced applications. We aim to address these issues with our molecular modeling work.

We focus our attention on all silica materials, where we have adopted an atomic representation of the silicic acid molecule by representing it as a unit cell on the body-centered cubic lattice. The silicon atom occupies the center of the unit cell and the hydroxyl groups are located at the corners. The condensation reaction is modeled as the sharing of two hydroxyl groups from two different tetrahedral on a single lattice site. This model has proven useful in understanding a variety of processes such as silica polmerization at the iso-electric point, formation of surfactant-templated mesoporous materials, and the thermodynamics of ordered crystalline ground states, particularly zeolite-analogs. Recently, we have extended this model to study silica polymerization under various silica concentrations and pH values, finding gel states and nanoparticle states with surprising trends in nanoparticle size.

We have also applied this model to simulate the formation of crystalline zeolite-analogs using Parallel Tempering Monte Carlo simulations of our lattice model. We have observed a variety of crystalline ground states, including layered and fully connected three dimensional structures, under various conditions in the presence of a model of a structure directing agent (SDA). Our aim is to elucidate the role of SDA in governing the zeolite-analog topology. We will report on our progress to date in this research program.