Computer Modeling of Nucleation, Growth, and Templating in Hydrothermal Synthesis

We examine the fundamental processes involved in the hydrothermal synthesis of silicates, using a range of computational techniques. We report ab initio calculations of the structures and energies of silica fragments. We estimate hydration energies by using both molecular mechanics methodologies and dielectric screening techniques. Detailed molecular mechanics calculations are reported for the interactions between solvated fragments of zeolitic structures and template molecules, emphasizing the role of the template in modifying fragments so that their structures are closer to those observed in zeolite crystals.