Solvation and Electron Transfer in Anisotropic and Glassy Media

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Dmitry Matyushov of Arizona State University is supported by an award from the Theoretical and Computational Chemistry program for research which is developing theoretical and computational methods for the exploration of microscopic mechanisms of electronic transitions in anisotropic and glassy media. Four inter-related projects are being carried out. The first involves a molecular dynamics simulation study of primary charge separation in bacterial photosynthesis. The second is an investigation of electron transfer in liquid crystals and glasses. The third involves the development of a microscopic model of solvation based on density and polarization-density Gaussian fields constrained by the repulsive core of the solute. And, finally, the fourth project is an investigation of the cooperativity of charge transfer in a disordered phase of two state particles. The work is having a broader impact on the development of technologies related to molecular switching and molecular electronics. The work, thus, will have implications for the development of photovoltaic devices.