1:55 p.m., Nov. 10, 2009----Two faculty teams at the University of Delaware have been selected to receive grants through the National Science Foundation's Cyber-Enabled Discovery and Innovation (CDI) program. The awards, which total $1.1 million over three years, will both support the creation of simulations to streamline the development of new materials with properties tailored for specific functionality.

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Dion Vlachos, Elizabeth Inez Kelly Professor of Chemical Engineering, and Jingguang Chen, Claire D. LeClaire Professor of Chemical Engineering, will receive $649,000 to develop a computational framework for rational design of bimetallic surface alloy catalysts that can be used in chemical, petrochemical, environmental, and energy applications.

“The development of this framework will guide experimental efforts toward selection and synthesis of materials with desirable properties,” Vlachos says. “Despite the importance of catalysis and reaction engineering in the industrial and environmental sectors, catalyst synthesis has by-and-large been an art rather than a science.”

Sandeep Patel, assistant professor in the Department of Chemistry and Biochemistry, and Michela Taufer, assistant professor in the Department of Computer and Information Sciences, will receive $450,000 to develop new polarizable force fields for application in the discovery of new drugs and biomaterials. Patel and Taufer will develop methods to harness and utilize various computing resources that are available through the Internet, including graphics processing units (GPUs), supported by the cloud computing paradigm.

“Molecular simulations play an integral role in the development of novel pharmaceuticals,” Patel says. “As a complement to experimental work, computations enable us to expedite the discovery process by screening for small molecules with desirable properties, including high binding affinity, specificity, and pharmacological properties.”

Both projects will have significant educational and outreach components, including the use of existing networks between UD and local middle and high schools to demonstrate the importance of mathematics, science, and engineering in solving societal problems.

Although the two grants were selected independently, the four researchers are collaborators and are part of a team that was recently awarded $451,051 from NSF's Major Research Instrumentation (MRI) program to establish a facility for computational approaches to molecular-scale problems.

Led by Doug Doren, professor in the Department of Chemistry and Biochemistry and associate dean for research in the College of Arts and Sciences, the MRI award will enable UD to acquire a hybrid computing cluster that will be used by a large number of theoretical and experimental researchers to study various problems in the chemical sciences, including materials synthesis and property studies, biomolecular interactions and bioinformatics, development of new electronic structure methods, and innovations in computational thinking and emerging paradigms.

“The equipment purchased with the MRI grant will build additional computational infrastructure needed for us to carry out the work under our new NSF-CDI grants,” Vlachos says. “We're also really pleased to be working with Michela and Sandeep, who are two of our young and upcoming star faculty.”

This is the second year in a row that Vlachos submitted a successful proposal to the NSF CDI program. In 2008, he led a multi-institutional team that was awarded $860,000 over four years to develop a computational framework for design and control of materials formed by self-assembly processes.

Article by Diane Kukich
Photo by Doug Baker