New insights into zeolite formation from molecular modeling

We review recent molecular modeling efforts to shed light on the mechanisms of zeolite formation. We focus on studies that model the early stages of silica polymerization and zeolite nucleation. Electronic structure calculations, classical molecular dynamics, atomistic Monte Carlo simulations and Monte Carlo simulations of lattice models have been used to probe the formation of zeolites and mesoporous materials. Results from these modeling studies predict that in early stages of formation, the silicate material is amorphous. Cluster growth is predicted to occur primarily through Ostwald ripening, and by aggregation of small fragments.