In the Atomic-scale Predictive Simulation and Modeling (aPriSM) Lab, we are interested in developing fundamental understanding on the interfacial chemistries and electrode materials properties of Li-based rechargeable batteries, elucidating physics and chemistry of energetic materials under extreme conditions of pressure and temperature, and thermo-mechanical characterization of emerging 2D materials using first-principles based atomistic simulations. We use quantum chemistry and both reactive and nonreactive molecular dynamics (MD) simulations to answer the open science questions in these fields. We use a suite of computational methods including Density Functional Theory (DFT), ReaxFF, eReaxFF, Stillinger-Weber, Tersoff, EAM, and MEAM potentials.


If you are an undergrad student and interested in a research project on thermo-mechanical characterization of 2D and bulk materials using atomistic simulation, please contact me