11:47 a.m., Oct. 29, 2008----Two faculty members in the University of Delaware's Department of Chemical Engineering have received a grant from the National Science Foundation to develop a computational framework for design and control of materials formed by self-assembly processes.

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Led by Dionisios Vlachos, professor of chemical engineering, the team includes Babatunde Ogunnaike, the William F. Friend Chair of Chemical Engineering at UD, as well as Markos Katsoulakis from the University of Massachusetts and Petr Plechac from the University of Tennessee.

The four-year $860,000 grant was awarded through the agency's Cyber-Enabled Discovery and Innovation (CDI) program. CDI is designed to create revolutionary science and engineering research outcomes through the use of computational concepts, methods, models, algorithms and tools.

According to Vlachos, the development of the proposed framework is driven by a technologically high-impact area: the engineering of materials formed via spontaneous self-assembly. Self-assembly enables “bottom-up” fabrication of nanomaterials from individual building blocks such as atoms, molecules and nanoparticles for applications ranging from solar cells and magnetic storage media to catalysts and membranes.

“The spontaneous character of self-assembly offers great promise for easy and inexpensive scale-up of devices for commercial use,” Vlachos says. “However, the reproducible control and design of such emergent systems, whose behavior is very unpredictable, has eluded researchers. We hope to develop a mathematical and computational framework that will enable the design and manufacture of materials with tailored properties.”

The work is “cyber-enabled” in that it will involve the use of computers as not only a computational tool but also a means to develop virtual experiments and a way for researchers at multiple locations to work together. In addition, the project will bring a new perspective to the education of students through the exchange of knowledge between applied mathematicians and chemical engineers.

“While we know quite a bit about control of large-scale industrial processes,” Vlachos says, “control at the nanoscale presents major challenges for the entire materials community. Slight alterations in processing conditions can result in significant changes in material properties. It's a case where the 'whole doesn't equal the sum of the parts.' We're hoping that this research will eliminate some of the uncertainty associated with these processes.”

Article by Diane Kukich
Photos by Kevin Quinlan and Kathy Atkinson