AI3SD Winter Seminar #1: Topology & Applications in Chemistry Talk 3 - Professor Aurora Clark

This video forms part of the AI3SD Winter Seminar Series 20/2021.

This video is the third talk in the first seminar of the series: Topology & Applications in Chemistry.

The Shape of Data in Chemistry – Insights Gleaned from Complex Solutions and Their Interfaces – Professor Aurora Clark

Abstract: Highly non-ideal solutions are ever-present within chemistry, physics, and materials science – and are characterized by many-body effects across length and timescale. Understanding, and predicting, many-body correlations in the condensed phase is a grand challenge for the modeling and simulation community. Yet within the data science community, a large suite of tools exist for elucidating complex, correlating, relationships amongst variables. Molecular modeling and simulation data is in fact well-suited for study by methods that include the topology of graphs, point cloud data, and recent advances in applied mathematics methods that investigate surfaces like sublevel set persistent homology and geometric measure theory. We adapt, develop, and apply these tools to study highly non-ideal solutions and their interfaces, with examples drawn from separations science. The new physical insight derived from these methods is paving the way for bespoke liquid/liquid interfaces that optimize transport characteristics for purification and synthesis.

Bio: Aurora Clark is a Professor of Chemistry at Washington State University. Her research employs both quantum and statistical mechanics to study chemical processes within complex chemical environments, focusing upon solution chemistry and liquid interfaces. This includes concentrated electrolytes, liquid/liquid interfaces related to separations science, structured fluids, and phase phenomena. To reveal the hierarchical organization and dynamic behavior in such systems, her laboratory has expanded the tools of graph theory, algebraic and geometric topology, to analyze data from modeling and simulation. Of particular interest is bridging the separate communities of applied mathematics with Chemistry and Materials Science by creating algorithms that are well-suited to simulation data and that provide new physical insight. Dr. Clark is the author of more than 100 publications and is a Fellow of the American Chemical Society and the American Association for the Advancement of Science.

This video is an output from the AI3SD Network+ (Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery) which is funded by EPSRC under Grant Number EP/S000356/1