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dc.contributor.authorLaird, Brian Bostian
dc.contributor.authorThompson, Ward H.
dc.date.accessioned2014-12-16T20:38:44Z
dc.date.available2014-12-16T20:38:44Z
dc.date.issued2011-08-26
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. http://dx.doi.org/10.1063/1.3626825
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1808/16128
dc.descriptionThis is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/135/8/10.1063/1.3626825.
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
dc.typeArticle
kusw.kuauthorLaird, Brian Bostian
kusw.kudepartmentChemistry
kusw.oanotesPer SHERPA/RoMEO 12/16/14: Publishers version/PDF may be used on author's personal website or institutional website. Authors own version of final article on e-print servers. Must link to publisher version or journal home page. Publisher copyright and source must be acknowledged. NIH-funded articles are automatically deposited with PubMed Central with open access after 12 month. For Medical Physics see AAPM policy. This policy does not apply to Physics Today. Publisher last contacted on 27/09/2013
kusw.oastatusfullparticipation
dc.identifier.doi10.1063/1.3626825
kusw.oaversionScholarly/refereed, publisher version
kusw.oapolicyThis item meets KU Open Access policy criteria.
dc.rights.accessrightsopenAccess


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