The Clean Energy Project Scientists have provided an update on The Clean Energy project, which was included in the June, 2009 Newsletter. You may review the newsletter online here, or for your convenience the update is as follows:

The Clean Energy Project,
In December 2008, members of the Aspuru-Guzik group from Harvard University's Chemistry and Chemical Biology Department launched the Clean Energy Project (CEP) on World Community Grid. This project aims to accelerate breakthrough discoveries in solar-cell technologies. Current solar cells are predominantly based on crystalline silicon. However, other semiconducting materials are under active investigation in order to further reduce the cost of the producing electricity from the sunlight. Among these "new" materials, organic semiconductors have emerged as a promising technology for the deployment of a new generation of low-cost, thin, and flexible solar-powered products. These materials are termed organic because they are made mostly of carbon, and are typically polymers - thousands copies of the same molecule linked end-to-end. This technology has the potential to someday enable fabrication of solar cells in high throughput roll-to-roll coating machines similar to those used to make newspapers. A first step towards such an ambitious development requires the integration of massive amounts of computational power to perform rational searches of the ideal chemical compound(s) with the adequate physical and chemical properties needed to generate clean and sustainable forms of energy sources.

Up to now, the CEP has been able to deploy the computational resources of World Community Grid to attack the design of molecular of materials for solar cell applications from a completely new angle. Instead of molecular design by intuition, we have used powerful theoretical techniques (i.e., molecular dynamics) to simulate the positions and orientations of molecules at certain time and temperature intervals. So far, this approach has enabled us to use 3 million hours of computer time, which is equivalent to 15,000 molecular configurations evaluated each one at 20 different temperatures. This has led us to generate on the order of one terabyte worth of data. As a side note, it would have taken us approximately 5 months to evaluate only 1% of all of 15,000 molecular configurations in an 8-node computational cluster. In principle, we should be able to use this entire amount of data to compute more detailed molecular/quantum-level properties of the molecular systems investigated during CEP's phase 1. We are now working to analyze the results of these hundreds of thousands of runs. The second round of calculations (or CEP's phase 2) will be carried out using the Q-Chem quantum chemistry program, scheduled to be fully integrated into the CEP by about July of 2009. We expect that this extensive computational search will rationally filter out those outstanding molecular candidates for solar cell applications. Finally, that information will be handed out to our collaborators for further device fabrication and integration into real organic solar cell devices to assess their capacity to transform sunlight into electricity.