NSF Grant Supports Research on Molecular Behavior in Complex Liquid Solutions

Nav Nidhi Rajput, an assistant professor in the Department of Materials Science and Chemical Engineering,has received a $450,000 grant from the National Science Foundation's Process Systems, Reaction Engineering, and Molecular Thermodynamics (PSRM) program. The project focuses on understanding how liquid chemicals behave at the atomic level, especially in complex mixtures like the liquids used inside lithium-ion batteries, fuels and medicines.

Rajput's team uses a tool called NMR spectroscopy to study these liquids. But interpreting NMR data comes with challenges. One major problem is that liquids don't exist in one stable form, as they contain many different stable molecular arrangements at the same time.

Current computer models often miss this complexity and rely on trial and error. On top of that, machine-learning tools struggle because there are very few large, public databases of NMR data for mixtures, not only pure chemicals. This project solves both problems.

"We are expanding the computational software infrastructure that we already have, that will really help the scientific community in running complex calculations in a much simpler and easier way," Rajput said. "It will help people in exploring a large chemical and parameter space."

Rajput's research will combine advanced computational simulations, spectroscopy analysis and artificial intelligence to uncover how these molecular structures form and how they influence transport and reaction processes in liquid systems.

"It's exciting to be involved in this project," said Dikshya Mohanty, a student involved with the project. "Like many scientific fields, materials science presents unique challenges that require us to adapt and develop custom machine-learning pipelines tailored to these problems."

The project is fully open-source and will train students to use modern, data-driven approaches in science and engineering.

"The students who will be working on these projects will be able to gain really cutting-edge, state-of-the-art techniques which are extremely helpful for the currently evolving nature of jobs with changes in data-driven techniques for designing materials," Rajput said.

Beyond batteries, the tools and databases developed here will apply to many other technologies, including clean energy systems, chemical manufacturing, and medical research.

"I foresee it as a very widely adopted computational infrastructure all around the world, which will put a stronghold for Stony Brook University where researchers, experimentalists and computational people all around the world are utilizing this open source computational infrastructure and workflows, which are otherwise generally developed by commercialized companies and are very expensive," Rajput said.

- Angelina Livigni