(6gv) Accelerating Materials Discovery with Data Science

From genomics to high-energy physics, data science is transforming many branches of science and engineering. My research group will use tools from data science and molecular modeling to transform how we discover new materials to tackle challenges in energy, environment, and human health.

My postdoctoral research has addressed energy and environmental challenges, focusing on an emerging class of adsorbent materials called metal-organic frameworks (MOFs). As part of multi-institution team within the Nanoporous Materials Genome Center (NMGC), we created a database of “computation-ready, experimental” (CoRE) MOFs, which contains the atomic coordinates of thousands of experimentally synthesized MOFs. As an initial demonstration of the utility of the database, we carried out high-throughput grand canonical Monte Carlo simulations to find best performing MOFs for methane storage and delivery, a challenging chemical isomer separation, and pre-combustion carbon capture. Through this work, we were able to quickly identify promising MOFs for target applications and provide molecular-level insights into the performance limit of MOFs for these applications. To augment the efficiency of high-throughput computational screening, we developed a genetic algorithm to identify high-performing MOFs for precombustion CO₂/H₂separation. High-performing MOFs identified through the process were then synthesized and tested by experimental collaborators.

Materials discovery will be the central theme of my research group, where we will use tools from data science and molecular modeling to rapidly generate, identify, and disseminate promising materials for their applications in energy, environment, and human health. The initial foci will be on the discovery of new polymer electrolytes for energy storage systems, the discovery of new MOFs for carbon capture, and the discovery of new materials for drug delivery system. At the same time, my group will use a combination of simulation, theory, and experiments to investigate the fundamental questions related to how these novel materials are synthesized. The initial focus of this research will be on the crystal formation of high-performing MOFs for carbon capture.