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dc.contributor.authorLaird, Brian Bostian
dc.contributor.authorThompson, Ward H.
dc.identifier.citationLaird, Brian Bostian; Thompson, Ward H. (2011). "Time-dependent fluorescence in nanoconfined solvents: Linear-response approximations and Gaussian statistics. The Journal of Chemical Physics, 135(8):084511.
dc.descriptionThis is the publisher's version, also available electronically from
dc.description.abstractThe time-dependent fluorescence of a model dye molecule in a nanoconfined solvent is used to test approximations based on the dynamic and static linear-response theories and the assumption of Gaussian statistics. Specifically, the results of nonequilibrium molecular-dynamics simulations are compared to approximate expressions involving time correlation functions obtained from equilibrium simulations. Solvation dynamics of a model diatomic dye molecule dissolved in acetonitrile confined in a spherical hydrophobic cavity of radius 12, 15, and 20 Å is used as the test case. Both the time-dependent fluorescence energy, expressed as the normalized dynamic Stokes shift, and the time-dependent position of the dye molecule after excitation are examined. While the dynamic linear-response approximation fails to describe key aspects of the solvation dynamics, assuming Gaussian statistics reproduces the full nonequilibrium simulations well. The implications of these results are discussed.
dc.publisherAmerican Institute of Physics
dc.titleTime-dependent fluorescence in nanoconfined solvents: Linear-response approximations and Gaussian statistics
kusw.kuauthorLaird, Brian Bostian
kusw.oaversionScholarly/refereed, publisher version
kusw.oapolicyThis item meets KU Open Access policy criteria.

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