Posted: 02-06-2024

Location: U.S. Army Combat Capabilities Development Command – Adelphi Laboratory Center

Level: Graduate Student

General Topic: Computer Science/Chemistry  

Description of Research: The selected candidate will work in the area of molecular scale modeling of battery electrolytes, implement and apply numerous molecular to mesoscale level computational methodologies spanning from density functional theory (DFT), molecular dynamics simulations of bulk battery electrolytes and electrochemical interfaces and complex/composite interphases. Some of the following methods will be applied.Density Functional Theory (DFT) calculations: density functional theory calculations from the clusters to the liquid – solid interfaces to electrochemical processes, training of the ML-based model based on DFT/QC calculations. Molecular Dynamics Simulations: MD simulations from bulk electrolytes to electrolytes at electrified interfaces with the focus on electrochemical reactions within electrochemical double layers. Developing novel force fields to enable high fidelity prediction of charge transport and charge – transfer processes. Knowledge of programming languages such as C++, Fortran, Python, community simulation codes and computational frameworks is highly desired.