3:37 p.m., Dec. 10, 2009----Dion Vlachos delivered his inaugural lecture as Elizabeth Inez Kelley Professor of Chemical Engineering at the University of Delaware on Tuesday, Dec. 8.

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“Living in a Multiscale World” described his work in multiscale modeling and simulation, an emerging multidisciplinary scientific field that enables prediction of material properties and processing behavior while reducing computational requirements.

“Everything in our world is multiscale,” Vlachos said. “We just have to decide what we want to focus on.”

He cited the example of a hike through the woods. The experience can be enjoyed at the “macro” level as just an enjoyable walk in a beautiful place. Increasingly smaller-scale views would take in a tree as a whole entity, just the structure of the bark, the molecular composition of the bark, and so on.

In science and engineering, a broad range of problems involve multiple scales, and simultaneously considering all of the variables in all of the scales is prohibitively costly in terms of computing power and time.

Vlachos cited as an example a laundry list of variables to be considered in screening catalysts -- kinetics, adsorbate-adsorbate interactions, catalyst size and shape, molecular architecture, stability, etc. “This list could be two pages long by next year,” he said. “There are too many parameters, and we need a simple framework to study the problem.”

A hierarchy enables rapid screening of chemicals, fuels, catalysts, and other materials. “A high-throughput multiscale-model-based system for design identifies key parameters and eliminates those that don't really matter,” Vlachos explained. “What we're doing is building a catalyst informatics, so that we can do reverse engineering -- we can decide what specific effect we want and then determine which catalyst is the best one for the application.”

“The capability to predict the properties and behavior of novel catalytic materials brings unparalleled opportunities in terms of energy, environmental, and economic impact,” Vlachos added. He admitted that although progress has been made toward this goal, there are enough unresolved issues to keep him and his colleagues busy for at least another decade.

While developments in multiscale modeling have been disseminated through journal papers, workshops, and short courses, Vlachos said that incorporating the knowledge into textbooks is critical in educating students.

In the question and answer session following his lecture, Vlachos was asked about his view of the perfect balance between theory and experiment.

“Experiments and simulations are both important, but the approach needs to be problem driven,” he said. “I find that the most skillful students can do both theoretical and experimental work, but it's true that some do one better than the other.”

“I'm experimenting with that,” he added.

Vlachos, who earned his doctorate at the University of Minnesota, joined the UD faculty in 2000 and was named director of the Center for Catalytic Science and Technology in 2008. He is also director of UD's Catalytic Center for Energy Innovation, funded by the Department of Energy in 2009 through its Energy Frontiers Research Centers program.

Vlachos is an internationally recognized leader in the field of multiscale modeling of complex processes, including energy conversion, film growth, nucleation, and biological systems.

The named professorship honors Elizabeth Inez Kelley, who attended the Delaware Women's College and later graduated from Drexel Institute of Technology. For many years, she served as assistant and private secretary to the President of Merck Chemical Company.

Article by Diane Kukich
Photos by Evan Krape