Santanu Roy

Santanu Roy is an R&D Staff in the Chemical Dynamics Group, Chemical Sciences Division (CSD), Oak Ridge National Laboratory (ORNL). He joined ORNL a postdoctoral research associate in the Chemical Separations Group, CSD in May, 2017 and was promoted to a staff scientist in 2020. He received his Ph.D. in Natural Sciences from the Center for Theoretical Physics, Zernike Institute for Advanced Materials, University of Groningen, The Netherlands in 2012. He was a postdoctoral research associate in the Department of Chemistry, University of Wisconsin at Madison (2012–2014) and at Pacific Northwest National Laboratory (2014–2017) before joining ORNL.

His research expertise includes statistical mechanics (rare-event theory), vibrational spectroscopic mapping and simulation (IR/Sum-Frequency Generation (SFG) and 2DIR/2DSFG), modeling X-absorption/scattering and neutron scattering, and molecular dynamics (ab initio/force fields/NNIP) simulations and deep learning. His experience and interests lie in a wide variety of research problems as given below:

Research Interests: (1) Non-equilibrium phenomena in condensed phase systems (2) Ion solvation, ion-pairing, ion transport in aqueous/ionic media (molten salts) (3) Nucleation and crystal growth (4) Carbon capture and conversion (5) Structure, dynamics, reactivity, and charge transport in polymers (6) Accelerated material discovery with machine learning