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Koblar Alan Jackson and Juan Peralta

$4.8 million grant boosts physics

CMU profs in lead roles of multiple-university search to fix a flawed theory


​Two Central Michigan University physics professors are at the forefront of a four-year, $4.8 million U.S. Department of Energy research grant.

Koblar Alan Jackson is the project director named in the grant, and his physics department colleague Juan Peralta is a senior investigator. The project spans five universities and 10 senior scientists.

"What we're doing, it's big," said Jackson. The researchers aim to solve a long-running challenge in molecular modeling, the science of using computer calculations to make predictions about materials at the atomic or molecular level.

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“You want to involve students in these types of projects, because they’re the next generation of scientists.” — Juan Peralta, left, with Koblar Alan Jackson

At CMU, where research on the project is mostly based in theory instead of experimentation, the grant will help pay for staff.

"What we need most is just people power," said Jackson, who has taught at CMU since 1991.

He and Peralta said CMU will hire two postdoctoral researchers and two doctoral graduate students. About eight to 10 undergraduate students are expected to participate over the four years.

"You want to involve students in these types of projects, because they're the next generation of scientists," said Peralta, who joined CMU in 2007.

The other schools named in the grant are the University of Texas at El Paso, Temple University, the University of Florida and the University of Pittsburgh.

The challenge

At the heart of the team's research is a problem.

Scientists need to predict atomic and molecular behavior (like the unfolding of chemical reactions) and properties of materials (like the hardness of diamonds), but the theory they use has a built-in flaw. Although it works pretty well for stable arrangements of atoms, things get messy when molecular bonds get stretched or broken.

Everyone knows about the flaw. Scientists keep refining the theory, creating workarounds, but because existing methods for fixing the problem eat up lots of computer time, the core problem remains.

"From a philosophical point of view, we're all embarrassed to work with a flawed theory," Jackson said, but it's the best the scientists can do.

Or is it?

The research

Jackson and Peralta have spent their whole careers so far — since 1988 for Jackson — working toward a solution, and no one expects a "Eureka!" moment.

"For the movies, it's nice," Peralta said, "but it really doesn't happen like that."

Instead, it's a yearslong process that takes the whole team — one that grew beyond CMU through conferences and other research relationships.

Peralta and Jackson focus on the computations, computer tools and software, while other team members work on the underlying theory and related experiments.

"We are the muscle," said Peralta. "The blue-collar side of the team," added Jackson.

They think they're getting somewhere, and the DOE grant is a vote of confidence.

"This important grant recognizes the outstanding work of Professors Jackson and Peralta," said College of Science and Engineering Acting Dean Jane Matty. "They are recognized leaders, and we are proud of their accomplishments and delighted that the DOE is supporting their work."

The solution

Peralta compares the flawed theory to a car that works OK but has two engines under the hood. Everyone knows that's not how a car should work. They can get rid of the extra engine, but when they do the car goes only 5 mph. Obviously that's not the best answer.

The goal of Peralta, Jackson and the rest of their team is to get the car down to one engine and up to full speed.

It'll take more than the next four years, but if they succeed?

"The thousands of scientists who use the flawed molecular modeling method will use our method instead," Jackson said. That includes other scientists at CMU.

The impact

A solution is about more than pride or bragging rights.

"If all we were doing was calculating, no one would care," Jackson said, but in fact their work could boost real-world innovation in areas important to energy production or storage.

Discovering new materials in a lab can be a long, complex, "dirty" trial-and-error process, Jackson said. "Normally, what you get is not what you expected."

Better predictions from improved calculations could guide the development, making the process cleaner  while yielding better outcomes.

"We give these experimentalists a target" when creating new molecules, Jackson said.

The chance to do this research at CMU is important, Peralta said. "It's a state-of-the-art opportunity for students."


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