Cloud Computing For Organic Photovoltaics Sets A Record

The advent of faster computers, the ability to tap into unlimited numbers of those computers via the Internet, and more sophisticated data analysis software have led to improved high-throughput screening of molecules for drug discovery and materials science. In a record-breaking example, a team at Cycle Computing, based in Stamford, Conn., in collaboration with organic electronics expert Mark E. Thompson of the University of Southern California, has announced the results of a computing run to search for new organic semiconducting materials as replacements for silicon-based materials. On Nov. 3, the team used Cycle Computing’s CycleCloud system with Schrödinger’s materials software on more than 156,000 interconnected computers on five continents to collectively screen some 205,000 candidate molecules. The run chewed up 2.3 million computing hours in an elapsed time of only 18 hours, tapping into $68 million worth of equipment at a cost of only $33,000, according to Cycle Computing CEO Jason Stowe. The molecules screened included simple organic compounds, such as pentacene, in which CH units were systematically replaced by nitrogen, benzyl, or other groups, Thompson says. Thompson’s group is now mining the data to find optimal molecules for semiconducting applications, with an eye toward molecules that will be easy to synthesize and test in devices such solar cells.