Clemson professor receives large computational award from DOE

CLEMSON – Clemson professor Dvora Perahia and a national team of collaborators have received a large computational award from the Department of Energy that will significantly enhance their research toward using computational tools to advance the design of advance responsive materials.

The team is led by Gary Grest of Sandia National Laboratories in Albuquerque, New Mexico. In addition to Perahia, it includes Sanat Kumar of Columbia University in New York City, Shengfeng Cheng of Virginia Tech in Blacksburg and Michael Rubinstein of Duke in Durham, North Carolina.

The awards titled “Large Scale Numerical Simulations of Polymer Nanocomposites” will enable the team to drive computational guidelines toward the development of new structured materials for the water-energy nexus.

The awards consist of 65 million core hours on Cori and Edison, two supercomputers located at the National Energy Research Scientific Computing Center in Berkeley, California, and 8 million core hours on Titan, a supercomputer located at Oak Ridge National Laboratory in eastern Tennessee near Knoxville.

Perahia and her colleagues have been allocated 65 million core-hours by the DOE’s Advanced Scientific Computing Research (ASCR) program, which grants one-year awards to members of the research community. To put this in perspective, running a one core laptop continuously for an entire year is equivalent to 8,000 core-hours. The one-year awards can be extended up to three years.

“The configuration in which the processors are set and communicate with each other in high-performance computers gives us access to immense computational power,” said Perahia, a professor in the departments of chemistry and physics. “With these resources, the team will be able to understand the correlation between the chemistry and physics of smart-responsive materials and ultimately guide the design of new materials. Our role is to derive pathways to use charges polymers to incorporate nanoparticles to form new materials with desired properties.”