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Proceedings Paper

Molecular-dynamics computer simulations of electronic absorption line shapes at liquid interfaces
Author(s): Ilan Benjamin; David Michael
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Paper Abstract

Molecular dynamics computer simulations are used to study the electronic absorption line shapes of adsorbed chromophores at several liquid interfaces. Specifically considered are the liquid/vapor interface of water and the interface between water and a number of different organic liquids which are characterized by different dielectric constants, structure and polarizability. The chromophore used in the calculations is modeled after the common dye molecule DEPNA. Both non-polarizable and polarizable liquid and solute models are considered. The calculations demonstrate the effect of solvent polarity on the spectra, in agreement with recent experiments. These calculations demonstrate the effect of solvent polarity on the spectra, in agreement with recent experiments. These calculations also highlight the important effect due to the microscopic structure of the interface. A comparison of the results with predictions of continuum models is presented. Although these models can qualitatively account for the effect of interface polarity on the spectra, they must be extended to include structural aspects of the interface for better quantitative agreement.

Paper Details

Date Published: 24 April 1998
PDF: 10 pages
Proc. SPIE 3273, Laser Techniques for Condensed-Phase and Biological Systems, (24 April 1998); doi: 10.1117/12.306123
Show Author Affiliations
Ilan Benjamin, Univ. of California/Santa Cruz (United States)
David Michael, Univ. of California/Santa Cruz (United States)


Published in SPIE Proceedings Vol. 3273:
Laser Techniques for Condensed-Phase and Biological Systems
Norbert F. Scherer; Janice M. Hicks, Editor(s)

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