Statistical Mechanics of Reaction and Transport in Fluids

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In this project in the Theoretical and Computational Chemistry program, Professor Cukier's research in nonequilibrium statistical mechanics will be directed towards theoretical advances in the description of vibrational energy transfer, fluorescence quenching and electron transport in fluids. Vibrational energy transfer is a key step in many chemical processes. When it occurs in a fluid, the solvent can influence the rate. The theoretical task is to predict this solvent dependence, which will be accomplished with a combination of semiclassical scattering and kinetic theory techniques. When fluorophores are de-excited by quenchers, the rate of the process can depend on the quencher concentration in a nonlinear fashion. Quenching with ionic species is especially important in protein fluorescence quenching and inorganic complex quenching. Theories of this quencher concentration dependence will be developed using multiple scattering and simulation methods. The nature of the solvation, dynamics and reactivity of electrons in fluids is a central chemical problem. The electron's mobility as a function of fluid density will be investigated by techniques similar to those used in the quenching problems.