Chemistry professor awarded $1.2 million by the National Nuclear Security Administration of the U.S. Dept. of Energy

Dr. Ivan Popov (center) and graduate students in his Computational Chemistry lab.

UA one of six universities participating in the Transuranic Chemistry Center of Excellence

Detecting, predicting, and controlling changes in plutonium (Pu) hydrides and americium (Am) redox activity are important scientific challenges for the National Nuclear Security Administration (NNSA). These challenges are crucial for tasks such as maintaining the nuclear stockpile, reprocessing weapons, and preventing the spread of nuclear materials. This mission not only offers solutions to long-standing technical problems but also supports workforce development for U.S. National Laboratories and the NNSA's mission

The University of Akron (UA) joins five other U.S. universities (Georgia Institute of Technology, Washington State University, University of California-Santa Barbara, University of South Dakota and University of Iowa) that were recently awarded $11.6 million from the NNSA to establish a TRansUranic Chemistry Center of Research Excellence (TRU CoRE) aimed at investigating electronic and structural variations that govern plutonium (Pu) and americium (Am) reactivity and speciation.

This map illustrates the six universities (academic partners, seen as orange dots) of the Transuranic Chemistry Center of Excellence (TRU CoRE). Also shown: the four U.S. National Laboratory partners (seen as lilac triangles) and other facilities (seen as green squares).

Dr. Ivan A. Popov, assistant professor

Popov receives grant for computational modeling

Theoretical chemist Ivan A. Popov, assistant professor in the Department of Chemistry in the Buchtel College of Arts and Sciences (BCAS) at UA, is a co-PI on the NNSA Department of Education grant. As a part of the multi-institutional team, Popov will receive $1,184,861 for the 5-year period that started in October of 2023. Popov’s role in the TRU CoRE will include computational modeling of coordination environment, bonding, reactivity and redox properties of transuranic complexes using DFT and multireference methods.

“Chemical bonding has always been at the heart of my research since my Ph.D. studies at Utah State University,” remarked Popov. “I’m truly excited to push the boundaries of our understanding of metal-ligand bonding in transuranic complexes, unravelling the mechanisms of the stabilization of americium complexes in extreme metal oxidations states as well as assessing the coordination environment, stability and reactivity of plutonium hydrides.”

When Popov became an Oppenheimer postdoctoral fellow at Los Alamos National Laboratory, he took part in the projects in which his expertise in electron localization methods played an important role in the analysis of more complex electronic structures of f-block compounds. Popov has developed numerous collaborations with world-class experimentalists, including Dr. Henry La Pierre, associate professor at Georgia Tech and the director of the TRU CoRE, and Dr. Jim Boncella, professor at Washington State University, one of the co-PIs in the TRU CoRE team.

“We are excited to collaborate with leading synthetic chemists, spectroscopists, and engineers to solve scientific challenges in transuranic chemistry critical to the NNSA mission,” said Popov.

It is a distinctive and exceptional opportunity not only for Popov’s students and the Dept. of Chemistry in BCAS, but for the entire university.

“Our students will receive training in computational modeling of heavy element compounds and work in a tightly-knit multidisciplinary team of researchers from eight research groups involving these six universities and four U.S. National Laboratories,” Popov stated. “Working in the TRU CoRE and developing such collaborations will naturally help them prepare for work in national labs, thus fulfilling the NNSA’s and country’s critical mission of developing a pipeline of next generation leaders in nuclear chemistry, radiochemistry and actinide science.”

Related Content:

• Popov's Lab website
• Department of Chemistry
• News release announcing NNSA's nine Stewardship Science Academic Alliances (SSAA) Centers of Excellence, of which TRU CoRe is one.

Story by: Lisa Craig, BCAS Marketing

Media contact: Cristine Boyd, 330-972-6476 or cboyd@uakron.edu.