The National Institute for Computational Sciences

Penn student receives Peter Kollman Graduate Award in High-Performance Computing

NICS and the American Chemical Society provide an exemplary graduate student in chemistry with one million processor hours on Kraken. Christopher Von Bargen, a doctoral student of chemistry at the University of Pennsylvania, has been named as the latest recipient of the Peter Kollman Graduate Award in High-Performance Computing. The award, co-sponsored by the American Chemical Society and the National Institute for Computational Sciences (NICS), provides outstanding chemistry students with access to high-performance computing resources on which to explore an innovative project.

Von Bargen has been allocated one million processor hours on NICS’ flagship resource “Kraken,” a Cray XT5 machine capable of 1.17 petaflops (more than a thousand trillion calculations per second). NICS, funded by the National Science Foundation and managed by the University of Tennessee, is part of the Extreme Science and Engineering Discovery Environment’s (XSEDE) network of cutting-edge digital resources.

Von Bargen will use his allocation on Kraken to research the solubilization and selection of carbon nanotubes by conjugated, semiconducting poly(arylene ethynlene) polymers. Carbon nanotubes are known for their optical and electrical properties—ideal for applications like energy storage, chemical sensors, and molecular transistors—but they are highly insoluble in all organic solvents and aqueous solutions. Solubilization by poly(arylene ethynlene) polymers can be achieved in a wide variety of solvents while retaining the electrical and optical properties of the nanotubes themselves. Von Bargen’s computational research is aimed at utilizing molecular dynamics simulation techniques to explore free energy landscapes of several candidate polymers currently being synthesized by the Therien Lab at Duke University. These simulations will provide means by which to guide the design of new polymers having targeted structures and activities.

About XSEDE:
The Extreme Science and Engineering Discovery Environment (XSEDE) is a five-year, $121 million project supported by the National Science Foundation. It replaces and expands on the NSF TeraGrid project. XSEDE supports 16 supercomputers and high-end visualization and data analysis resources across the country, providing means for open-scientific research to allocated scientists at no cost. Visit the XSEDE website for more information on the project and how to obtain an allocation.

For more information on the Peter Kollman Graduate Award in High-Performance Computing, please visit http://web2011.acscomp.org/awards/peter-kollman-graduate-award-in-supercomputing.