Collaboration sparks discovery of novel materials with potential for quantum computing and catalysis

At Auburn, a new effort for scientific collaboration is taking shape through the Center for Multiscale Modeling of Materials and Molecules, or CM4 sponsored by COSAM. Over the past two years, the center has brought together researchers from across campus — including chemists, physicists, engineers and computer scientists — to explore how matter behaves from the smallest quantum scales to complex real-world materials.

That cross-disciplinary approach has already paid off. A recent ACS Materials Letters paper by graduate students Andrei Evokimov and Valentina Nesterova, supervised collaboratively by three faculty Marcelo Kuroda, associate professor in the Department of Physics; Konstantin Klyukin, assistant professor of Materials Engineering; and Evangelos Miliordos, James E. Land Associate Professor in the Department of Chemistry and Biochemistry, reports a new class of materials that could one day transform the fields of catalysis and  quantum computing.

A recent manuscript featured on the cover of the ACS Materials Letters journal reports a new class of materials that could one day transform the fields of catalysis and quantum computing. This work was performed by graduate students Andrei Evokimov and Valentina Nesterova, supervised collaboratively by the three faculty members.

CM4 provides a synergistic forum to researchers who share an interest in computational modeling across scales, helping experimentalists find collaborators and giving students a community where they can learn new techniques and access shared resources.

That collaborative environment soon led to an idea worth pursuing. Miliordos said the partnership grew out of CM4’s regular seminars, where faculty and students present their work to colleagues from other departments.

“I presented an idea, then Konstantin and Marcelo jumped in,” he said. “Everything started through this kind of environment.”

Klyukin said that kind of interaction is exactly what makes CM4 unique.

“It’s really multidisciplinary,” he said. “Chemists, material scientists and physicists use slightly different language for the same thing.”

Over time, he added, those conversations helped them find a shared scientific language and a way to collaborate effectively.

That shared language is already yielding results. In their recent study, the team combined molecular chemistry with materials science to design a new hybrid material that could store and manipulate electrons in unique ways. While the work remains theoretical, they have partnered with experimental collaborators at ETH Zurich and the University of Massachusetts Amherst to begin testing their predictions in the lab.

“It’s theory first,” Miliordos said. “We introduced some new materials that have not been made experimentally yet.”

Kuroda described the project as an early step in theory-driven materials discovery with potential applications in catalysis and other chemical processes. Klyukin agreed, noting that the work reflects a growing trend toward developing materials through computation before experimentation.

“Many materials are now first predicted through theory and later confirmed experimentally,” he said. “We designed a new material that combines molecules and solids, and we think this gives unique properties that could be important for quantum computing, which is a big topic these days.”

Quantum computing represents one of the most significant frontiers in modern science, where information is stored in quantum mechanical states or qubits.

“The idea is to use the spin of an electron to carry the digital information,” Miliordos said. “What was conventionally a zero or a one is now a value between zero and one. That makes these machines far more powerful. The challenge is that we still need better materials capable of holding the information encoded in electronic states for a longer time period.”

He added that their theoretical model offers one possible path forward.

“We think that by combining molecular science with materials science, we can make this happen,” Miliordos explained.

“Our plan is to expand these investigations supported by a research grant from the National Science Foundation," Klyukin added.

The research grant NSF-2514626 provides $673,000 to support students and faculty in this endeavor.

CM4’s collaborative model is extending into the classroom, and the group is planning to develop a course as part of their commitment with the National Science Foundation. The course will reflect the same spirit as the center — helping students learn to communicate across disciplines in a common scientific language.

The group’s work also benefits from Auburn’s shared high performance computing resources, established under former College of Sciences and Mathematics Dean Nicholas Giordano. In the past, each research group maintained its own computing cluster, which required constant upkeep. Kuroda said the centralized model has made research far more efficient by allowing faculty and students to focus on science instead of system maintenance, while still giving them flexible access to the power they need.

For all three faculty members, the collaboration is both scientifically productive and personally rewarding.

“It’s exciting collaboration and also a learning curve for me, which I like too,” Miliordos said. “As a chemist, I want to understand more about materials science.”

Klyukin agreed.

“So many exciting things are happening at the border of material science, chemistry and physics,” he said. “None of us can do this alone, but if we combine our efforts together, it goes farther and faster.”