Prediction of adsorption behaviour via GCMC and MD simulations using LAMMPS

BTP Topic

Nanosecond pulsed electric fields (nsPEFs) are promising for neural stimulation, but a single short pulse often requires a very high electric field. Such high fields can damage the cell membrane.

Life cycle assessment (LCA) is performed to determine the environmental impacts of products and processes. LCA of futuristic scenarios is required to know the environmental impacts of technologies that are likely to be scaled-up in the future. Prospective LCA is a method to perform such an analysis. In this method, future scenarios, such as through the integrated assessment models, are used to edit the LCA database, so that the revised database can be used to perform futuristic LCA. 

The aviation sector is actively pursuing Sustainable Aviation Fuel (SAF) as a viable solution to reduce greenhouse gas emissions and achieve net-zero carbon targets. Among the various SAF production pathways, the Alcohol-to-Jet (ATJ) route has gained significant attention due to its compatibility with bioethanol/ethanol feedstocks and existing refinery infrastructure. The process involves ethanol dehydration to ethylene, catalytic oligomerization to higher olefins, hydrogenation, and downstream separation to produce jet-fuel-range hydrocarbons.

A lithium ion battery is a rechargeable energy storage device that uses the movement of lithium ions between its positive (cathode) and negative (anode) electrodes to generate power.  The electrolyte in a lithium ion battery allows lithium ions to travel between the cathode and anode during charging and discharging. It is typically a liquid solution made of a dissolved lithium salt (such as LiPF₆), an organic solvent, and specialized chemical additives. Given the large number of components present, experimentally optimizing the electrolyte is a tedious exercise.

Aqueous zinc-ion battery (AZIB) is an emerging energy storage technology that utilizes safe, water-based electrolytes and zinc metal anodes. The goal of this project is to fabricate an AZIB that uses a zinc metal anode, a suitable cathode, and an aqueous electrolyte within a cell.

This project involves studying rock-oil interfaces at sub-surface conditions using molecular simulations. 

The work involves studying rock-oil subsurface conditions using molecular simulations. 

With increased penetration of renewable electricity from wind and solar, that modern electricity grid is expected to be more dynamic as it actively responds to supply and demand of renewable electricity. In this scenario, redox flow batteries are seen as a key technology for longer-term energy storage (time ≥ 4 hours). This SLP is an opportunity to compute the levelized cost of storage and determine the key limiting factors that prevent widespread commercialization of this technology.