Molecular-dynamics computer simulations of electronic absorption line shapes at liquid interfaces

Ilan Benjamin; David Michael

doi:10.1117/12.306123

24 April 1998 Molecular-dynamics computer simulations of electronic absorption line shapes at liquid interfaces

Ilan Benjamin, David Michael

Proceedings Volume 3273, Laser Techniques for Condensed-Phase and Biological Systems; (1998) https://doi.org/10.1117/12.306123
Event: Optoelectronics and High-Power Lasers and Applications, 1998, San Jose, CA, United States

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.

Citation Download Citation

Ilan Benjamin and David Michael "Molecular-dynamics computer simulations of electronic absorption line shapes at liquid interfaces", Proc. SPIE 3273, Laser Techniques for Condensed-Phase and Biological Systems, (24 April 1998); https://doi.org/10.1117/12.306123

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