(368an) Towards a Better Understanding of Crystallization Mechanisms with Modeling

Although a great number of experimental techniques are available to understand the mechanisms involved in crystallization, computational techniques provide a deeper understanding where experimental approaches fall short. Especially techniques such as molecular dynamics (MD), for faster insights at the molecular level, and microkinetic modeling, to elucidate mechanisms on experimental time scales. My research focuses on use of these computational techniques to unravel the crystallization mechanisms in small molecules and metal organic frameworks (MOF). Specifically, with the help of MD simulations, we hypothesized a three-step mechanism of antisolvent crystallization of histidine in water-ethanol system. In the initial step antisolvent first enters the solvation shell due to attractive interactions with solute, followed by its reorganization and then expulsion of antisolvent-solvent pair from the solvation shell due to its repulsive forces. On the other hand, with a microkinetic model combined with in-situ wide-angle X-ray scattering studies, we show that the crystallization of UiO-66 thin-film is mainly controlled by evaporation driven exponential growth phase and mass transfer limited termination phase. Moreover, we demonstrate that thin-film synthesis is faster with different mechanism compared to batch synthesis. Overall, these studies along with my other works show that modeling would provide insights into the crystallization mechanisms previously unaccounted for. This enhanced understanding empowers the rational synthesis of crystals, paving a significant road for advancements in fields such as healthcare, separation technologies, and sensing.