Modeling Solution Growth of Inorganic Crystals

Crystallization of inorganic solids from solution is of interest in several areas such as biomineralization, carbon sequestration, catalysis, photovoltaics, etc. The end-use functionality in some of the industrial applications is determined by the growth morphology of the inorganic crystals. A mechanistic understanding of the growth process will enable the design of functionally desirable inorganic crystalline solids.The kinetics of crystal growth is governed primarily by the intermolecular interactions between the growth units on crystal surfaces and across the solid-solution interface. Therefore, this modeling effort is focused on the solid-state as well as the solution phase chemistry. The challenges associated with the solid-state chemistry of inorganic crystals, including long-range electrostatic interactions, stoichiometry, electronic structure of surface growth units, etc., were resolved within an easy-to-implement framework. The importance of the solution structure information (from experiments or molecular simulations) has been highlighted appropriately.This dissertation presents a spiral growth model that predicts the morphology of solution grown crystals (e.g., CaCO3) at ambient conditions. The model also provides quantitative insights into the kinetics of hydrothermal synthesis of inorganic oxides, such as TiO2 and ZnO, using the periodic bond chain (PBC) theory.This mechanistic model could be extended to identify suitable growth modifiers for a wide range of inorganic crystals such as salts and oxides. The ultimate goal is to develop a predictive tool that helps engineer the synthesis of inorganic solids with desired functionality