Controlling Crystal Morphology and Polymorph Selection Using Molecular Additives
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Abstract
Crystallization is relevant to a variety of important applications ranging from chemical refinement and pharmaceutical formulation to the design of novel materials for electronics and photonics applications. In these applied settings, successful outcomes require the ability to produce the desired crystal polymorph or structure that exhibits the critical functional properties needed for a particular application. Additionally, in many scenarios, material performance is strongly affected by the size, shape, and morphology of the produced crystallites. Unfortunately, controlling polymorph selection and crystal size and shape is often very synthetically challenging, providing a significant barrier to designing materials with optimal performance characteristics for targeted applications. In this thesis, we show that computer simulation methods can be used to complement experiment and aid in the development of rational crystal design strategies based on the use of molecular additives. Specifically, we show several instances of how molecular simulation can be used to elucidate the mechanisms of molecular additives such as crystal growth modifiers and structure directing agents, which can be used to control crystal morphology and polymorph selection during synthesis, respectively. These insights provide fundamental understanding that can help with \emph{a prior} identification of effective additives to achieve desired synthesis outcomes. Moreover, they suggest promising future directions in applying these computational methods to screen large libraries of compounds to identify effective molecular additives and thereby accelerate material design.