(6hq) Computer-Aided Molecular Engineering of Crystallization: From Colloidal Assembly to Geoengineering

Crystallization is the oldest, and yet one of the most important, unit operations in chemical engineering, utilized for making a wide range of products from table salt to silicon wafers. In addition, crystallization is versatile in nature, and plays a pivotal role in determining the behavior of many atmospheric, geophysical and biological systems. The ability to understand and engineer these systems will be vastly improved by obtaining a molecular-level understanding of the underlying crystallization processes. Computer simulations are valuable tools in this quest. Most notably, they enable us to access time and length scales that are otherwise inaccessible in experiments. This latter aspect allows us to extract mechanistic information that can be further utilized in designing new building blocks, and in optimizing the existing crystallization processes, e.g. by increasing the structural and functional quality of the arising crystalline structure.

As a computational statistical thermodynamicist, I am interested in the application of the state-of-the-art molecular simulation techniques to studies of crystallization with the aim of engineering crystallization on a molecular level. During my doctoral studies in Prof. Sharon Glotzer’s Group at University of Michigan, I studied the self-assembly of nano- and colloidal hard particles. My work culminated in the discovery of the first hard particle quasicrystals. During my postdoc in Prof. Pablo Debenedetti’s Group, I have been studying ice nucleation both in the bulk and in confined geometries. In particular, I have successfully performed the first direct calculation of homogeneous nucleation rate for a molecular model of water, a problem commonly regarded as one of the most challenging open problems in computational statistical physics. I have also been working on quantifying dynamical anisotropies in confined liquids and ultrastable glasses. 

As an assistant professor, I plan to use my expertise to study crystallization at different time and length scales using state-of-the-art advanced molecular simulation techniques. The overall objective of my research program is to understand the mechanism of disorder-order transitions in molecular, colloidal and biological systems, and to use this mechanistic knowledge for manipulating and optimizing such processes on a molecular level. This can, for instance, lead to the discovery of more potent ice nucleating agents, better hydrate inhibitors, or more effective antifreeze proteins. It can also help us identify therapeutic strategies for illnesses such as cataract and Alzheimer’s disease that are caused due to processes such as aggregation or unwanted crystallization, by targeting the corresponding nucleation pathways. The individual research projects that I plan to pursue in the initial stage of my career are as follows:

(i) Self-Assembly of Functional Materials at the Mesoscale.

(ii) Ice Nucleation Under Atmospherically Relevant Conditions.

(iii) Kinetic Inhibition of Hydrate Formation.

(iv) Crystallization and Aggregation in Biological Systems.

HIGHLIGHTS [AS OF MAY 2015]:

- Seven first-author publications.

- One manuscript under review.

- Four manuscripts under preparation.