Derrick Poe (Maginn Group)

Understanding Fundamental Properties of the Deep Eutectic Solvent Glyceline through Molecular Simulations

January 21, 2021

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Derrick Poe is a third year graduate student advised by Prof. Edward Maginn in the Department of Chemical and Biomolecular Engineering. He presented "Understanding Fundamental Properties of the Deep Eutectic Solvent Glyceline through Molecular Simulations" at the ND Energy PD&GS Seminar in January 2021.

Poe’s research is part of the Breakthrough Electrolytes for Energy Storage (BEES) Energy Frontier Research Center (EFRC) led by Case Western Reserve University. The project, which is funded by the Department of Energy, aims to develop a new solvent to use in flow batteries for grid-scale energy storage.

BEES researchers are attempting to gain an understanding of the properties of Type III deep eutectic solvents, a class of liquids comprised of a hydrogen bond donor and hydrogen bond acceptor. They are non-toxic, biodegradable, nonvolatile, nonflammable and have a high degree of structural flexibility.

Work in the Maginn group is focused on molecular dynamic simulations of these solvents, which provide theoretical and computational support for the project.

“We try to figure out if there are any unique properties that are different from conventional solvents,” Poe said. “Then we look at the relationships between each of those molecules that we can either enhance or suppress to get the properties we would want for these flow batteries.”

Flow batteries are well-suited for large, scalable power delivery and energy storage that could help meet the challenges associated with intermittent sources of renewable energy such as solar and wind.

“Our focus is developing next-generation flow batteries for these grid-scale energy storage needs,” Poe said. “Energy storage is the problem we need to solve to truly get renewable energy off the ground.”

Poe earned his bachelor’s degree in chemical and biomolecular engineering at the University of Illinois at Urbana-Champaign. After graduating, he spent a few years working at a biotech company in West Lafayette, Ind. The opportunity to address a major challenge such as energy storage sparked his interest in working with Prof. Maginn on the BEES project.

“It checked all the boxes: good problem for the future, a good advisor, and computational research,” Poe said of his decision to come to Notre Dame.

Poe believes the time he spent in industry was beneficial to his admittance to Notre Dame and has helped him while working alongside people with different experiences.

“It feels like Notre Dame tries to select a good, diverse group of people,” Poe said. “It’s good to work with people from all different walks of life.”

The nature of a large EFRC grant has taught Poe how to balance collaboration with independent research.

“There are a lot of pros to collaboration,” Poe said of sharing data and getting advice on where to look in his research. “The flip side is learning how to manage when you need to do something on your own, because you can’t always wait for other people to inform your decisions.”

For Poe, the University’s commitment to becoming a preeminent research institution has been evident in its investment in graduate students, faculty, and facilities. He noted the recent upgrades to the computational research labs and offices as an example.

“There are consistently plenty of resources to do research. It’s never a question of getting time, it’s more of an issue of thinking of a good use for these tools,” Poe said. “It’s just a great and comfortable environment to do research.”