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Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation

Ro/nne, Cecilie, Thrane, Lars, Åstrand, Per-Olof, Wallqvist, Anders, Mikkelsen, Kurt V., Keiding, So/ren R.·1997·The Journal of Chemical Physics
DOI 10.1063/1.474242
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Abstract

We report measurements of the real and imaginary part of the dielectric constant of liquid water in the far-infrared region from 0.1 to 2.0 THz in a temperature range from 271.1 to 366.7 K. The data have been obtained with the use of THz time domain reflection spectroscopy, utilizing ultrashort electromagnetic pulses generated from a photoconductive antenna driven by femtosecond laser pulses. A Debye model with an additional relaxation time is used to fit the frequency dependence of the complex dielectric constants. We obtain a fast (fs) and a Debye (ps) relaxation time for the macroscopic polarization. The corresponding time correlation functions have been calculated with molecular dynamics simulations and are compared with experimental relaxation times. The temperature dependence of the Debye relaxation time is analyzed using three models: Transition state theory, a Debye–Stoke–Einstein relation between the viscosity and the Debye time, and a model stating that its temperature dependence can be extrapolated from a singularity of liquid water at 228 K. We find an excellent agreement between experiment and the two latter models. The simulations, however, present results with too large statistical error for establishing a relation for the temperature dependence.

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Metadata

Authors
Ro/nne, C., Thrane, L., Åstrand, P.-O., Wallqvist, A., Mikkelsen, K. V., & Keiding, S. R.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1997-10-08
Volume
107
Issue
14
Pages
5319-5331
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.474242
OpenAlex
W2061178260
Cited by
587
References
2
FWCI
13.07
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation. https://app.cochat.ai/papers/10.1063/1.474242
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Ro/nne, C., Thrane, L., Åstrand, P.-O., Wallqvist, A., Mikkelsen, K. V., & Keiding, S. R. (1997). Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation. The Journal of Chemical Physics. https://doi.org/10.1063/1.474242

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