Dielectric relaxation of supercritical water: computer simulations

The dielectric relaxation times of supercritical water SCW using the SPC/E model show strong deviations from the experimental measurements of K. Okada et al. (1997) in the low-density regime. The experimental dielectric relaxation time (DRT) exhibits a sharp rise as ρ decreases below 0.4 g/cm3, wher...

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Detalles Bibliográficos
Publicado: 2000
Materias:
Boundary conditions
Computer simulation
Dielectric relaxation
Diffusion
Molecular dynamics
Nuclear magnetic resonance spectroscopy
Permittivity
Temperature
Water
Dielectric loss frequency spectra
Molecular dynamic simulation
Supercritical water
Supercritical fluids
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v113_n9_p3499_Skaf
http://hdl.handle.net/20.500.12110/paper_00219606_v113_n9_p3499_Skaf
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00219606_v113_n9_p3499_Skaf
record_format dspace
spelling paper:paper_00219606_v113_n9_p3499_Skaf2023-06-08T14:44:03Z Dielectric relaxation of supercritical water: computer simulations Boundary conditions Computer simulation Dielectric relaxation Diffusion Molecular dynamics Nuclear magnetic resonance spectroscopy Permittivity Temperature Water Dielectric loss frequency spectra Molecular dynamic simulation Supercritical water Supercritical fluids The dielectric relaxation times of supercritical water SCW using the SPC/E model show strong deviations from the experimental measurements of K. Okada et al. (1997) in the low-density regime. The experimental dielectric relaxation time (DRT) exhibits a sharp rise as ρ decreases below 0.4 g/cm3, whereas a monotonic dependence of DRT with ρ is found in the simulations. Considering the overall highly nonexponential characteristics of the simulated normalized collective-dipole time correlation functions at low densities, the authors are led to believe that estimates for DRT obtained experimental by fitting the spectrum (up to 40 GHz) to a single Debye relation are likely to be highly uncertain. 2000 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v113_n9_p3499_Skaf http://hdl.handle.net/20.500.12110/paper_00219606_v113_n9_p3499_Skaf
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Boundary conditions
Computer simulation
Dielectric relaxation
Diffusion
Molecular dynamics
Nuclear magnetic resonance spectroscopy
Permittivity
Temperature
Water
Dielectric loss frequency spectra
Molecular dynamic simulation
Supercritical water
Supercritical fluids
spellingShingle Boundary conditions
Computer simulation
Dielectric relaxation
Diffusion
Molecular dynamics
Nuclear magnetic resonance spectroscopy
Permittivity
Temperature
Water
Dielectric loss frequency spectra
Molecular dynamic simulation
Supercritical water
Supercritical fluids
Dielectric relaxation of supercritical water: computer simulations
topic_facet Boundary conditions
Computer simulation
Dielectric relaxation
Diffusion
Molecular dynamics
Nuclear magnetic resonance spectroscopy
Permittivity
Temperature
Water
Dielectric loss frequency spectra
Molecular dynamic simulation
Supercritical water
Supercritical fluids
description The dielectric relaxation times of supercritical water SCW using the SPC/E model show strong deviations from the experimental measurements of K. Okada et al. (1997) in the low-density regime. The experimental dielectric relaxation time (DRT) exhibits a sharp rise as ρ decreases below 0.4 g/cm3, whereas a monotonic dependence of DRT with ρ is found in the simulations. Considering the overall highly nonexponential characteristics of the simulated normalized collective-dipole time correlation functions at low densities, the authors are led to believe that estimates for DRT obtained experimental by fitting the spectrum (up to 40 GHz) to a single Debye relation are likely to be highly uncertain.
title Dielectric relaxation of supercritical water: computer simulations
title_short Dielectric relaxation of supercritical water: computer simulations
title_full Dielectric relaxation of supercritical water: computer simulations
title_fullStr Dielectric relaxation of supercritical water: computer simulations
title_full_unstemmed Dielectric relaxation of supercritical water: computer simulations
title_sort dielectric relaxation of supercritical water: computer simulations
publishDate 2000
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v113_n9_p3499_Skaf
http://hdl.handle.net/20.500.12110/paper_00219606_v113_n9_p3499_Skaf
_version_ 1768546614224355328

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