Michael Forsuelo Rose Hills
Ultrafast Charge Separation in Carotenoid-Porphyrin-Quinone Molecular Triad, Tetrad and Pentad
A promising approach to generating clean and sustainable energy is artificial photosynthesis, which aims to mimic photosynthesis in plants or bacteria and improve upon its energy conversion efficiency. Charge separation is a key step in artificial photosynthesis, but its mechanism is not yet fully understood. Recent evidence for ultrafast (sub-picosecond) charge separation in a wide variety of organic donor-acceptor materials has revived interest in the topic. Since the timescale of ultrafast charge separation is comparable to typical decoherence timescales, quantum coherent effects may play a significant role in this process. The proposed research will assess the importance of delocalized orbitals and hot excitonic states for charge separation in model systems: a carotenoid-porphyrin-quinone molecular triad, tetrad and pentad. We will employ open system dynamics simulations based on a Markovian master equation with a basis set of delocalized states. Density functional theory (DFT) will be used to calculate Hamiltonian parameters.
Message To Sponsor
I greatly appreciate your generosity and kindness. Without funding by the Rose Hills Foundation, I would be unable to continue my research at UC Berkeley throughout the summer. Your assistance has provided me the opportunity to mature academically and further my research with fellow computational chemists in studying potentially impactful molecular systems in artificial photosynthesis. This summer I hope to successfully collect all necessary data, perform analysis, and, if all goes well, publish the results in a scientific journal.