Project Status and Findings:
Researchers for The Clean Energy Project have catalogued the electronic properties of over 2 million organic, carbon-based compounds and their potential for converting sunlight into electricity. These compounds were screened by volunteers on World Community Grid. This initiative is believed to be the most extensive investigation of quantum chemicals ever performed.
About 36,000 of the compounds analyzed show potential to perform at approximately double the efficiency of most current organic solar cells in production. Scientists can use this information to continue investigating the most promising candidates for use in cheaper, more efficient and more flexible solar cells. Thanks to World Community Grid volunteers, the computations for this project, which would have required 17,000 years on a single PC, were carried out in only three years, and the results are now available to stimulate research in the next generation of solar energy solutions.
The research project is ongoing, and new compounds will be added to the database as they are analyzed.
The mission of The Clean Energy Project is to find new materials for the next generation of solar cells and later, energy storage devices. By harnessing the immense power of World Community Grid, researchers can calculate the electronic properties of hundreds of thousands of organic materials – thousands of times more than could ever be tested in a lab – and determine which candidates are most promising for developing affordable solar energy technology.
We are living in the Age of Energy. The fossil fuel based economy of the present must give way to the renewable energy based economy of the future, but getting there is one of the greatest challenge humanity faces. Chemistry can help meet this challenge by discovering new materials that efficiently harvest solar radiation, store energy for later use, and reconvert the stored energy when needed.
The Clean Energy Project uses computational chemistry and the willingness of people to help look for the best molecules possible for: organic photovoltaics to provide inexpensive solar cells, polymers for the membranes used in fuel cells for electricity generation, and how best to assemble the molecules to make those devices. By helping search combinatorially among thousands of potential systems, World Community Grid volunteers are contributing to this effort.
Researchers are employing molecular mechanics and electronic structure calculations to predict the optical and transport properties of molecules that could become the next generation of solar cell materials.
a) Phase 1 performed molecular mechanics calculations: In the first phase of the project, the computations focused on understanding how hypothetical candidate molecules pack together to form a solid (either crystal, film, polymer...) and to predict if that solid would have the right electronic properties to possibly be used in solar cells. These calculations were carried out in phase 1 of the project using CHARMM, a molecular mechanics software package developed by the Karplus group at Harvard University. For more information, please see The Clean Energy Project - Phase 1.
b) Phase 2 is performing electronic structure calculations: To obtain more accurate optical, electronic and other physical properties of the candidate solar materials, quantum mechanics calculations are being performed for each of the candidates. These calculations will be performed with the Q-Chem quantum chemistry software, developed by Q-Chem, Inc. This work will result in a useful database of information about the properties of a large number of compounds. This phase will also provide direct input to experimental groups to aid in their design of improved solar cells.