Bayesian Optimization of Rare Earth Element Lennard-Jones Force Field Parameters
Date of Award
12-12-2024
Degree Name
M.S. in Materials Engineering
Department
Department of Chemical and Materials Engineering
Advisor/Chair
Kevin Hinkle
Abstract
Rare earth elements (REEs) are essential to many modern-day technological applications. Due to their difficult and environmentally harmful refining methods, many of these REEs are imported to the U.S. from various other countries. With countries like China dominating the market, the U.S. supply chain is at risk. A potential solution to this issue would involve the use of proteins to extract these REEs in an environmentally sustainable manner. Custom proteins would be designed to extract specific REEs from their mixed metal ores through computer simulations, namely molecular dynamics. Currently the design process is stymied by the lack of working force fields for REEs within many molecular dynamics programs. This work seeks to address this issue by creating custom force fields designed around replicating basic experimental properties the REE ions have with water, counterions, and REE binding proteins. This is done utilizing a Bayesian optimization algorithm which can efficiently and accurately choose new parameters to test and verify for a wide variety of systems.
Keywords
Rare earth element, Bayesian, Bayesian optimization, molecular dynamics, GROMACS
Rights Statement
Copyright © 2024, author.
Recommended Citation
Winget, Aaron, "Bayesian Optimization of Rare Earth Element Lennard-Jones Force Field Parameters" (2024). Graduate Theses and Dissertations. 7491.
https://ecommons.udayton.edu/graduate_theses/7491
