In addition to identifying individual molecules with promise in solar applications, the database will allow scientists to understand whether the most promising molecules share chemical or structural similarities that allow them to act as better semiconductors.
Going forward, Aspuru-Guzik said, he plans to expand the Web site released today molecularspace.org to act as a clearing-house for data from his and other groups that might be used to develop novel materials for other applications, including flow batteries for large-scale grid-energy storage and organic transistors.
"For all practical intents, there are an infinite number of molecules that chemists can make," Hachmann said. "By comparison, the number that we have characterized is fairly tiny. In materials science, it takes a graduate student roughly one year to come up with a new molecule and synthesize it. As a result, people typically try to improve things they're familiar with, or tweak things that already work reasonably well. As a consequence, the development is very incremental.
"The idea of this big data approach is that we can very quickly screen new compounds on the computer, and hopefully find new chemical domains or structural motifs which are successful for particular applications," he continued. "I like to use the example of nanotubes they were discovered by accident, but they have revolutionized how we think about materials science. That's one of our goals with this project to point to new class of molecules or compounds which are going to be successful."
|Contact: Peter Reuell|