Institute for Theoretical Sciences to host workshop

Author: William Schmitt

Institute for Theoretical Sciences

The University of Notre Dame’s Institute for Theoretical Sciences (ITS) will host a “Catalytic Materials by Design” workshop Jan. 27 to 30 (Wednesday to Saturday).

ITS is a joint Institute of the University and Argonne National Laboratory.

The workshop will bring together senior experimentalists and theorists in physics, biochemistry, computer science and other disciplines from around the world, plus younger researchers and graduate students. Its schedule sets aside generous timeslots for discussing “What’s our next step?” and forming collaborations to answer that question. The workshop is focused on cutting-edge science in catalysis and materials that can make a difference in today’s urgent challenges like energy sustainability, and marshalling a critical mass of people, technologies and perspectives that is needed to accelerate solutions.

“I think of the Institute as a rapid reaction force in the natural sciences,” said Boldizsár Jankó, ITS director.

Whereas typical academic conferences often dwell on research that is already “old news,” the workshop’s goal is to form and nurture ongoing connections among the experts in a field who get busy sharing their latest findings and ideas in real time, not only keeping pace with discoveries but setting the pace to meet society’s need for a synthesis of learning.

“We’re constantly monitoring the ‘radar screen’ for emerging, important findings,” Jankó said.

“The most interesting problems are in no-man’s land,” according to Jankó, a professor in the Department of Physics who has been a visiting scientist at Argonne. He worked with that facility and with “visionary” Notre Dame administrators to establish the ITS in 2004.

According to his longtime Argonne colleague George Crabtree, Jankó is known for “thinking outside the box.” This has led to an ITS agenda of bringing invited guests and visitor groups to Notre Dame and to the national laboratory, providing the time and resources for interdisciplinary research. Typically, a hosted group will be headed by a particularly distinguished visitor, staying for a few weeks or months, plus a few hand-picked colleagues, along with graduate students. The seeds of even wider-ranging networks of people are planted at the ITS’s major workshops. Projects which might have overwhelmed a single skillset can gain new life from perspectives that break down barriers.

Collaborations like these have already produced a track record of success for the young Institute, says Crabtree. The work of visiting fellows has generated numerous high-profile journal articles and other publications and hundreds of citations by others.

Such was the case with a 2005 initiative on room-temperature superconductivity, a field rich in basic science and the promise of applications but underappreciated by much of the community, Crabtree recalls.

“We were on the leading edge, and we helped to give others courage” for advancing the field anew, he said.

A team of researchers led by Jankó in 2006, supported by a $1.2-million grant from the National Science Foundation, probed the mysteries of fluorescence intermittency, or blinking molecules. They helped point the way to a next generation of bio-imaging and other progress in the inherently interdisciplinary field of nanoscience.

Research on terahertz spectroscopy led to scenarios for applications in bio-imaging and airport security checkpoints. Separately, exploring ways to visualize statistics in physics helped to increase awareness of a field called econophysics—enhanced analysis of the complex structures and randomness in economics and finance.

Now, the expectations are just as high for the Institute’s initiatives in catalysis, another field that bridges energy and environmental sustainability, nanoscience, and materials science. Fuel cells and catalytic converters are examples of applications where many areas of knowledge must come together for success—and with alacrity, one hopes, because of energy-supply and climate concerns. A key question now challenging the widespread use of fuel cells: What will replace, or supplement, scarce and expensive platinum as the key material in catalysts for the oxygen reduction reaction?

Some 20 speakers have been invited to the ITS “Catalytic Materials by Design” workshop to cover the spectrum of disciplines. Jeffrey Greeley, the Argonne scientist chiefly assembling the workshop’s program, said the workshop is unusual in the large amount of time devoted to facilitated roundtable discussion, especially crucial to stay ahead of the research curve. Five extended discussion periods were dedicated to high-priority brainstorming about how to learn more.

“Extremely few meetings would have anything like that,” Greeley said.

One of those periods focused on organizing databases that could be shared among all researchers.

“It’s a very practical way to reach out to the community, and advance the field at the same time,” Greeley said.

Another period focused on establishing an enduring, international collaborative network that would bring theoretical researchers, experimental researchers, and computational researchers into regular contact. The continuing increases in computer power and numerical method development promise to make it easier to identify the most likely candidates for future catalysts. This kind of advanced theory and modeling is an emerging key feature for “virtual screening” of up to thousands of possible catalysts on the computer, dramatically accelerating the discovery of new catalytic materials. The theoretical insight produced from the screening exercise is valuable to help recognize and apply fundamental principles of catalytic behavior to experimental research.

With computers that can simulate the behavior of a million atoms, these teams of scientists now can take many hundreds of platinum alloys and other materials and simulate their catalytic properties and reactions.

“It’s a very powerful way to eliminate the duds and go after the winners,” Crabtree noted.

Such an acceleration in the pursuit of next-generation catalysts could come from the meeting of minds begun at the Notre Dame workshop. This might be the biggest harvest yet to come from the seeds being planted by the Institute for Theoretical Sciences.

But the benefits are also real if they emerge incrementally from collaborations around the world—and from synergies already occurring at Notre Dame and Argonne.

At Argonne, for example, there is hope that the laboratory’s Leadership Computing Facility, designed for high-impact, computationally intensive research, will be tapped to perform simulations that identify promising catalysts. Energy efficiency and sufficiency for the United States have been placed at the top of Argonne’s agenda.

At Notre Dame, the highest standards and aspirations in fields like energy, radiation science, nanoscience, superconductivity, astrophysics, innovative disease-fighting, and transgene research also generate lures and resources for world-class problem-solvers.

Organizations like the Institute for Theoretical Sciences demonstrate the University’s commitment to hosting transformative gatherings, embracing interdisciplinarity rather than silos, integrating theoretical and experimental research, encouraging mentoring that energizes senior scientists and young researchers alike, and instinctively providing the conditions under which collaborations can form at crucial moments of opportunity. Jankó says he has noticed that, among visitors from around the world, a residency of roughly one month often pays dividends.

“The ideas crystallize to a point where they can be taken home” to a researcher’s institutional base, he sdaid

“Notre Dame and Argonne have an intellectual environment that is attractive to a lot of leading scientists,” Jankó noted.

For the University, part of that quality may spring from a long-standing tradition of welcoming, enjoying community, and valuing truth in service to others.

The “Catalytic Materials by Design” workshop itself was “a very good proposition for both Notre Dame and Argonne,” Crabtree, who helps direct the laboratory’s materials science division, said.

Graduate students were invited to present posters on their own research. At such gatherings, “students can mix with the senior people,” Crabtree noted. “They see how the best people operate.” He agrees that the Institute for Theoretical Sciences is a win-win for the host institutions and the visiting scientists alike.

“We hope they’ll come away with the feeling that that "’Notre Dame is really a great place,’ and they’ll tell their friends,” Crabtree says of the visitors. “You want to get that feeling established in the upper echelons of the science field.”

Jankó goes further and posits even more benefits for Notre Dame.

“It is my strong belief that this Institute is one of the most effective ways of achieving some of the strategic goals the University has formulated,” he said. “A premier international research university must be constantly attracting expertise in key, cutting-edge areas. These networks of high-impact scientists will include members of all generations, inspiring each other.”

He recalls that ITS fellows have included physics Nobel laureates Alexei Abrikosov and Anthony Leggett, as well as chemistry Nobel laureate Rudy Marcus. World-class scientists “act as a magnet” because they bring excellent colleagues as part of their visitor group. They inspire the students and post-docs who interact with them.

“That’s an experience of a lifetime,” Jankó says of the young people nurtured by ITS activities. “They get a snapshot of an exploding field of knowledge from a leader in that field. It can have tremendous impact on the graduate and undergraduate student experience here,” and the good word spreads. “This is how we’ll be getting more talented and motivated students, post-docs, and faculty candidates.”
The gain hardly belongs to Notre Dame alone. A larger pool of motivated candidates to study and teach in the sciences promises greater variety in the backgrounds and insights they bring to their problem-solving, so science wins with more women and with representatives of more ethnic groups and nations among its practitioners.

“The ITS looks to serve diversity,” says Crabtree, adding that, from the perspective of a national laboratory, the United States itself needs a strong, diverse scientific community.

It’s a broad vision—almost too dramatic a story to spring from a single workshop called “Catalytic Materials by Design.” But the Institute for Theoretical Sciences has simply added that event to a growing string of activities and a record of accomplishments. Its pursuit of transformative knowledge through the networking of people, technology, and ideas has only just begun five years after its founding. The ITS leadership team will still celebrate the power of bringing people together, as the workshop did for attendees from around the world.

“Hopefully,” says workshop organizer Greeley, “the people will catalyze each other, if you will, to keep on making progress.”

More information on the ITS workshop can be found at: