CSI High Performance Computing Seminar: Sara Mason, CFN

Wednesday Sep 20, 2023, 2:00 PM → 3:00 PM US/Eastern

Training Room (725)

Title: Computational Chemistry at the Nanoscale: Impacts on Energy, Agriculture, and the Environment

Speaker: Dr. Sara E Mason, Center for Functional Nanomaterials, BNL 

Abstract: A grand challenge rooted in chemistry is how to design the next generation of nanomaterials for applications such as energy storage and water treatment. Sustainability motivates a chemically guided approach that mitigates potentially adverse biological impact while addressing future risk and safety concerns. Computational studies provide a perfectly controllable, safe, and affordable means to interpret experimental information, to predict properties that cannot be measured, and to develop a molecular-level understanding of nanomaterials. To address research questions about systems of increasing structural and compositional complexity, and under variable chemical environments, it is necessary to connect electronic structure calculations to real world conditions. Our approach couples computational chemistry, thermodynamics, and experimental information to provide predictive insights about nanomaterial structure and reactivity, spanning laboratory and environmental conditions. We present findings that help us understand how environmental nanoparticles transport aqueous contaminants, how engineered nanomaterials break down in water, and how nanomaterials deliver micronutrients to plants. The culmination of this work leads to design principles that can guide the (re)design of sustainable nanomaterials.

Speaker: Dr. Sara Mason is the Group Leader of Theory and Computation group at Center for Functional Nanomaterials, BNL. She is also an Adjunct Associate Professor at University of Iowa. Prior to BNL, she led her research group at University of Iowa where she held the position of Associate Professor. She holds a PhD in Chemistry from University of Pennsylvania. She holds expertise in computational chemistry and develops theory and models for linking macroscopic processes with molecular scale properties. Her research focuses on molecular-level studies of interfaces, nanoparticles, and surfaces to address issues related to the environment, nanomaterial discovery, and energy.