U.Va. Engineering Professors Receive $415,000 NASA Award for 'First Principles Calculations' Project

April 26, 2007 -- University of Virginia Engineering School professors Robert G. Kelly and Matthew Neurock recently received a NASA “Research Opportunities in Aeronautics” award totaling $415,000 over three years.

Through this award, Kelly, a professor in the Department of Materials Science and Engineering and co-director of the Center for Electrochemical Science and Engineering, and Neurock, Alice M. and Guy A. Wilson Professor of Chemical Engineering, will explore and quantify how water reacts with aluminum’s surface to enhance NASA’s understanding of damage tolerance for this metal. Their project is titled “First Principles Calculations of the Structure and Energetics of Aluminum–Water Interfaces of Relevance to Corrosion and Fatigue.”

“All engineering structures have flaws or cracks in them, whether it’s an airplane, a power plant or anything else,” Kelly explains. “As long as we understand how quickly these cracks grow — and can repair them before they become a safety issue — it’s an engineering success.”

Kelly adds that while NASA researchers currently have the ability to estimate the rate of extension of cracks in a metal, such as aluminum, through experimental observation, they are seeking to strengthen their predictive abilities through an increased understanding of how water interacts with that specific metal on an atomistic level.

That’s where the team’s research comes in.

Using first-principles modeling to calculate how water molecules react with the atoms on aluminum’s surface, Kelly and Neurock — together with doctoral student Mike Francis — will provide critical data to models being developed by NASA at larger size scales. This multi-scale modeling approach will enable researchers to better predict the rate at which aluminum cracks extend.

“The tremendous increase in computational power and the advancement of ab initio methods over the past few years mean that we can now model the chemistry of complex systems such as corrosion in more realistic environments,” Neurock says. “This ultimately allows us to understand the elementary steps that control the surface chemistry of aluminum and thus establish a reliable multi-scale modeling framework to predict corrosion and fatigue.”

Leveraging Neurock’s expertise in surface chemistry and ab initio calculations and Kelly’s in electrochemistry and corrosion, the interdisciplinary team has conducted a number of collaborative research projects for the U.S. Department of Energy, Lockheed Martin and other groups over the past five years. Recently, Kelly also advised the architects of the planned Pentagon 9/11 memorial on the stainless steel alloy that will be used to maximize the lifetime of the metallic benches placed throughout the memorial to represent each life lost in the attack on the Pentagon.

About the University of Virginia School of Engineering and Applied Science

Founded in 1836, the University of Virginia School of Engineering and Applied Science combines research and educational opportunities at the undergraduate and graduate levels.  Within the undergraduate programs, courses in engineering, ethics, mathematics, the sciences and the humanities are available to build a strong foundation for careers in engineering and other professions. Its abundant research opportunities complement the curriculum and educate young men and women to become thoughtful leaders in technology and society. At the graduate level, the Engineering School collaborates with the University’s highly ranked medical and business schools on interdisciplinary research projects and entrepreneurial initiatives. With a distinguished faculty and a student body of 2,000 undergraduates and 650 graduate students, the Engineering School offers an array of engineering disciplines, including cutting-edge research programs in computer and information science and engineering, bioengineering and nanotechnology. For more information, visit www.seas.virginia.edu.