UF Receives $2.2 Million Grant For Cutting-Edge Modeling Project

Published: October 5th, 1999

Category: Awards & Honors, InsideUF

GAINESVILLE — A University of Florida-based research team has received a $2.2 million federal grant to create powerful new computer simulations for use in probing how stress affects atoms and molecules in materials.

The three-year National Science Foundation grant is expected to improve researchers’ understanding of the chemical changes that occur at the atomic level when, for example, a material cracks under pressure. It also may one day help engineers develop stronger, lighter materials.

“The questions are basic, but the applications are enormous,” said Rod Bartlett, a UF graduate research professor of chemistry and physics and the lead investigator on the team. “You always want materials that are lighter, stronger and that can stand up under more duress, and what we do will have impact in all of those areas in time.”

The grant is part of a high-profile NSF initiative, the Knowledge and Distributed Intelligence Program, which seeks to “achieve the next generation of human capability to generate, model and represent more complex and cross-disciplinary scientific data from new sources and at enormously varying scales.”

The UF team is composed of seven UF researchers as well as researchers at the Massachusetts Institute of Technology, the University of Arizona in Jackson and Washington State University. It is centered at UF’s Quantum Theory Project, a research group that explores the structure and dynamics of molecular, solid and layered systems.

Hai-Ping Cheng, a UF professor of physics and member of the research team, said surprisingly little is known about the chemical changes at the atomic level when a material is strained or cracks under pressure.

Scientists also know little about the fundamentals of how lubricants or polishes work, all areas the UF research will delve into, Cheng said.

“People in ancient Egypt knew how to use water as a lubricant, but the fundamental process at the atomic level we still don’t understand as completely as we would like,” Cheng said.

Bartlett said the UF team plans to use quantum mechanical theories developed over many years at the Quantum Theory Project to study and describe how molecules and atoms interact, then apply the findings to the larger scale using the computer simulations.

“We want to take the core of information about how these molecules and atoms interact and insert that into simulation methods that might be applicable to thousands or tens of thousands of atoms, which is the real-world material,” he said.

The result will be software that, when run on powerful parallel computers at UF and elsewhere, could open the door to designing better materials.

“It’s a tool that should be able to transcend experimental work,” Bartlett said. “We want to create a seamless treatment of materials from the molecular all the way to the macroscopic.”

The UF team plans to include two powerful scientific processors donated to the Quantum Theory Project by IBM, Bartlett said.

The team members are Frank Harris and Michael Zerner, professors of chemistry; Sam Trickey and Jim Dufty, professors of physics; Joe Simmons, a professor of materials science and engineering; and Bartlett and Ching. The three external collaborators are Sidney Yip, of the Massachusetts Institute of Technology; Ken Jackson, of the University of Arizona and Tom Dickinson, of Washington State University.

The Quantum Theory Project, which has more than 11 faculty members, is the largest group of its kind in the world, Bartlett said. Among other activities, the group has sponsored an annual worldwide quantum physics meeting for the past 40 years.

Credits

Writer
Christopher Davis
Source
Rod Bartlett
Source
Hai-Ping Cheng

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