Renewable Resources

Both Monte Carlo and molecular dynamics simulations will be performed in this proposed study using open source software packages MCCCS Towhee and GROMACS respectively as well as in-house codes, for post-processing of output data.

Computer-aided molecular design of new, non-traditional solvents is also part of the overall computational scheme.

Battery pack design for an e-scooter, drone or EV is very interesting problem. With the new e-scooter boom in the market and pending EV boom in India, the need for battery pack design engineers is destined to grow. A battery pack design requires deeper understanding of the workings of a li-ion battery along with their dynamics in a group of batteries. This work consist of both simulation and experimental component.

The focus of this project is on molecular scale understanding of transport processes and reactions in fuel cells and batteries. Student working on this project will learn about state-of-the-art techniques to study determine the mechanism and rate constants for these processes.

Polymer membranes are popular in separation and fuel cell applications.  Moreover, nanoparticle-filled polymer membranes can simultaneously improve properties such as permeability and selectivity.  The challenge lies in stabilizing these membranes against phase separation.  Recent progress in grafting polymer onto the surface of nanoparticles may mitigate some of these challenges.  This project uses statistical mechanics to study the efficacy of grafted nanoparticles as effective membrane materials.

Basic programming ability is needed.