Center for Simulation and Modeling Features Projects Ranging from Public Health to Nanotechnology

From mitigating the causes of global warming to designing proteins for the treatment of diseases, researchers at the University of Pittsburgh will now be able to increase their potential for faster, more efficient and effective real-world solutions through the University's Center for Simulation and Modeling. Launched Oct. 24, the center will allow faculty members from a variety of disciplines to more creatively and productively address their research challenges through collaboration and increased computing power.

A joint project of Pitt's School of Arts and Sciences and Swanson School of Engineering, the center comprises more than 50 faculty members from such disciplines as chemistry, physics, biology, materials science, chemical and mechanical engineering, computer science, and the social and health sciences. The center will initially be located in Pitt's Bellefield Hall.

"This center will be a marvelous resource for this University," said Pitt Provost and Senior Vice Chancellor James V. Maher. "With the amazing capabilities of today's computers, it's necessary to have a center offering this kind of expertise. The center's creation demonstrates the University's continued commitment to equipping our people with the support they need to succeed in their research."

The new center is expected to help position Pitt as one of the leaders in advanced scientific computing. Faculty members will have access to parallel processors-which allow simulations to run on several microprocessors at once-through the Pittsburgh Supercomputing Center. This capability will allow Pitt researchers to tackle some of the biggest challenges in their fields-many of which require multiscale modeling-increasing the potential to conduct transformational research in energy and sustainability, nanoscience and materials engineering, medicine, global public heath, economics, and other fields. Several PhD-level computational experts will be hired through the center to assist faculty members and their more than 100 graduate students.

"These consultants will work with researchers to convert their data and calculations into high-performance computer models that address complex problems, including improving energy efficiency, unraveling complex biological systems, and predicting the behavior of social systems," said the center's codirector, Kenneth Jordan, Distinguished Professor of Computational Chemistry in the School of Arts and Sciences. J. Karl Johnson, interim chair, W. K. Whiteford Professor, and NETL Faculty Fellow of chemical and petroleum engineering in the Swanson School, will serve as the other codirector.

The center also will allow researchers to tap into the expert advice and work of on-campus faculty who are engaged in data modeling and visualization, or converting mountains of numbers into a visual representation of the research.

Projects using simulation and modeling tools at Pitt include:

• Donald Burke, dean of Pitt's Graduate School of Public Health, UPMC-Jonas Salk Chair of Global Health, and associate vice chancellor for global health, simulates the spread of pandemic diseases. His group received a $10 million grant from the Bill and Melinda Gates Foundation to construct a model of how vaccines might contain epidemic diseases. Burke also is exploring models to outline the spread of such behavioral public health problems as smoking, obesity, and drug use.
• Peyman Givi, the William Kepler Whiteford Professor of mechanical engineering and materials science, studies the complex field of engine turbulence. By creating computer models of engines, Givi helps engineers design more efficient, cleaner-burning engines while saving the time and expense of constructing an actual test engine.
• Kenneth Jordan models the structure of methane hydrate, a methane-containing "ice" found in large deposits in the deep ocean and in permafrost. Methane hydrate is an enormous reserve of harvestable natural gas, but if the ice melted, it would release massive amounts of methane, a greenhouse gas twice as potent as carbon dioxide. Jordan focuses on how heat transfers through ideal and defective methane hydrate crystals.
• G. Bard Ermentrout, University Professor of Computational Biology and professor of mathematics, uses computational modeling to simulate complex medical phenomena. For example, Ermentrout and his colleagues use models to understand the immune responses during sepsis, a potentially fatal condition in which the body's response to infection inflicts "collateral damage" on internal organs like the lungs.
• Ivet Bahar, John K. Vries Chair and professor of computational biology, and colleagues in Pitt's School of Medicine simulate the interaction of proteins with potential inhibitors, small compounds that can limit undesirable activities of some proteins. In collaboration with the Drug Discovery Institute, Professor Bahar's lab members conduct "virtual screenings" of hundreds of thousands of chemical compounds for their potential to interact with target proteins with the ultimate goal of speeding up the process of identifying promising new therapies and drugs.
• Karl Johnson is using quantum and statistical mechanics to help develop new, cost-effective materials for capturing carbon dioxide from power-plant smoke stacks.

For more information, visit the center's Web site at www.sam.pitt.edu.