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Using fit functions in computational dielectric spectroscopy.

ABSTRACT: This work deals with the development of an appropriate set of fit functions for describing dielectric spectra based on simulated raw data. All these fit functions are of exponential character with properly chosen cofunctions. The type of the cofunctions is different for translation, rotation and their coupling. As an alternative to multiexponential fits we also discuss Kohlrausch-Williams-Watts functions. Since the corresponding Fourier-Laplace series for these stretched exponentials has severe convergence problems, we represent their Fourier-Laplace spectrum as a Havriliak-Negami expression with properly chosen parameters. A general relation between the parameter of the Kohlrausch-Williams-Watts and the Havriliak-Negami parameters is given. The set of fit functions is applied to the concrete simulation of the hydrated ionic liquid 1-ethyl-3-methyl-imidazolium triflate with H(2)O. The systematic variation of the water mole fraction permits to study the gradual transition from a neutral molecular liquid to molecular ionic liquids.

SUBMITTER: Schroder C

PROVIDER: S-EPMC7613813 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature

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Using fit functions in computational dielectric spectroscopy.

Schröder Christian C Steinhauser Othmar O

The Journal of chemical physics 20100601 24

This work deals with the development of an appropriate set of fit functions for describing dielectric spectra based on simulated raw data. All these fit functions are of exponential character with properly chosen cofunctions. The type of the cofunctions is different for translation, rotation and their coupling. As an alternative to multiexponential fits we also discuss Kohlrausch-Williams-Watts functions. Since the corresponding Fourier-Laplace series for these stretched exponentials has severe ...[more]

PMID: 20590183

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Project description:We describe a hybrid metal-dielectric waveguide structures (MDWs) with numerous potential applications in the biosciences. These structures consist of a thin metal film coated with a dielectric layer. Depending on the thickness of the dielectric layer, the modes can be localized near the metal, within the dielectric, or at the top surface of the dielectric. The optical modes in a metal-dielectric waveguide can have either S (TE) or P (TM) polarization. The dielectric spacer avoids the quenching, which usually occurs for fluorophores within about 5 nm from the metal. Additionally, the resonances display a sharp angular dependence and can exhibit several hundred-fold increases in intensity (E2) at the silica-air interface relative to the incident intensity. Fluorophores placed on top of the silica layer couple efficiently with the metal, resulting in a sharp angular distribution of emission through the metal and down from the bottom of the structure. This coupling occurs over large distances to several hundred nm away from the metal and was found to be consistent with simulations of the reflectivity of the metal-dielectric waveguides. Remarkably, for some silica thicknesses, the emission is almost completely coupled through the structure with little free-space emission away from the metal-dielectric waveguide. The efficiency of fluorophore coupling is related to the quality of the resonant modes sustained by the metal-dielectric waveguide, resulting in coupling of most of the emission through the metal into the underlying glass substrates. Metal-dielectric waveguides also provide a method to resolve the emission from surface-bound fluorophores from the bulk-phase fluorophores. Metal-dielectric waveguides are simple to fabricate for large surface areas, the resonance wavelength can be adjusted by the dielectric thickness, and the silica surface is suitable for coupling to biomolecules. Metal-dielectric waveguides can have numerous applications in diagnostics and high-throughput proteomics or DNA analysis.

Dataset Information

Using fit functions in computational dielectric spectroscopy.

Publications

Using fit functions in computational dielectric spectroscopy.

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