EPSCoR Research Fellows: NSF: Elucidating Li Ion Diffusion Through Solid-Electrolyte Interphases Using Enhanced Sampling Accelerated Machine Learning Molecular Dynamics Simulations

This Research Infrastructure Improvement (RII) EPSCoR Research Fellows project provides a fellowship to an Assistant Professor and training for a graduate student at the University of Alabama. This work is conducted in collaboration with Dr. Christopher Mundy at the Pacific Northwest National Laboratory. Through the fellowship, the PI will aim to better understand how charged particles move inside batteries. This movement, known as ion diffusion, is one of the main factors that limits how quickly batteries can charge. By using advanced computer simulations powered by artificial intelligence, the research will explore what happens to ions at the atomic level as they pass through different parts of battery materials. By uncovering these details, the research could lead to improvements in how batteries are made, allowing them to charge faster and last longer. In addition to advancing battery technology, the project will help train the next generation of scientists in a field that's critical to the nation's energy future. The scientific goal of the project is to understand the mechanism of ion diffusion through the cathode- (solid) electrolyte interfaces of batteries. The project will elucidate the effect of crystalline and amorphous layers at the interfaces on the diffusion of ions with/without presence of carbonates that can form during battery manufacturing. The project will leverage machine learning interatomic potentials that can accelerate first principles-based molecular dynamics simulations. The project will transfer knowledge about enhanced sampling molecular dynamics simulations, provide training opportunities to a graduate student, and allow collaborations for the PI in the field of atomistic simulations and battery materials research at Pacific Northwest National Laboratory. Alabama is currently experiencing a rapid growth in its battery industry. The new skills acquired will enable the PI to undertake future research projects at his home institution that are relevant to Alabama's economic development. This project is supported by the EPSCoR Research Infrastructure Improvement Program: EPSCoR Research Fellows, which supports early- and mid-career investigators in eligible jurisdictions to develop collaborations at the nation’s private, government or academic research institutions. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria. NSF Award ID: 2531747 | Program: 01002627DB NSF RESEARCH & RELATED ACTIVIT | Principal Investigator: Tibor Szilvasi | Institution: University of Alabama Tuscaloosa, TUSCALOOSA, AL | Award Amount: $291,425 View on NSF Award Search: https://www.nsf.gov/awardsearch/show-award/?AWD_ID=2531747 View on Research.gov: https://www.research.gov/awardapi-service/v1/awards/2531747.html