Shengfeng Cheng, an assistant professor in the Department of Physics at Virginia Tech, has developed a new high-performance computing system, called IMAGINE, with the sole purpose of developing new kinds of materials.
IMAGINE, which stands for Innovative Materials discovery Accelerated through a Genomics and Informatics Engine, was designed to advance materials modeling. The project is one example of the kind of work being done under President Obama’s Materials Genome Initiative. It starts with the premise that computers can facilitate the design of innovative materials far faster than the trial-and-error method of years past.
“Computation can auto-rule out a thousand structural combinations before a single wet-lab experiment is even run,” Cheng said. “Infinite possibilities — that’s what we compute.”
It’s the university’s first high-performance computing resource dedicated to the creation of new materials.
Cheng and Timothy Long, an associate professor in the Department of Chemistry, are currently working with materials made of charged polymers useful for water purification and ion conduction. At the level of the atom, they are testing the effects of different sequences of charges on a polymer chain and examining the way water molecules move around an ion or a protein.
Cheng comments on the real promise of materials science in which new materials will no longer be the result of accidental or serendipitous discoveries, but instead will be realized from a predictive practice, where scientists start with hypothetical possibilities that are validated by computer modeling.