Elucidating the Mechanisms of Synthesis of Zeolites Using Data Science and Molecular Simulations

Zeolites are porous silicates that constitute the main solid catalysts used by the chemical industry. These structurally complex solids are synthesized from aqueous solutions through a multi-stage process that involves multiple phase transformations mediated by the chemistry of polymerization of silica. Organic cations, typically tetraalkylammonium ions, are used to direct the synthesis towards specific zeolite polymorphs. Nevertheless, the molecular mechanisms by which the cations and silicates form the zeolites are not well understood. This presentation will discuss our current work using molecular simulations and machine learning to elucidate at which stage zeolitic order emerges from the synthesis mixture, the roles of nucleation and growth in the selection of zeolite polymorphs, and what is the smallest size of nanozeolite that can be synthesized.