Friday, 27 October 2006 - 11:00 AM
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206

Smoluchowski Equation Description of Solute Dynamics in Nanoconfined Solvents

Xiaobing Feng and Ward H. Thompson. University of Kansas, Lawrence, KS

Time-dependent fluorescence is an important experimental probe of the dynamical behavior of charge transfer systems. Experiments and simulations of time-dependent fluorescence in nanoconfined solvents have been particularly powerful in elucidating the modification of solvation dynamics by the confining framework. However, simulations can be demanding (requiring many nonequilibrium trajectories) and it would be useful to have a more direct approach to describe time-dependent fluorescence and chemical reactions in nanoconfined solvents. Thus, we have investigated the use of the Smoluchowski equation for describing the time evolution of a dye molecule position after excitation in a nanoconfined solvent. The effects of different cavity sizes and solvents have been studied and the results compared to nonequilibrium molecular dynamics for validation.

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