Modified Entropy Scaling of the Transport Properties of the Lennard-Jones Fluid

Ian Bell, Richard Messerly, Monika Thol, Lorenzo Costigliola, Jeppe Dyre

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

Rosenfeld proposed two different scaling
approaches to model the transport properties of fluids,
separated by 22 years, one valid in the dilute gas, and another
in the liquid phase. In this work, we demonstrate that these
two limiting cases can be connected through the use of a novel
approach to scaling transport properties and a bridging
function. This approach, which is empirical and not derived
from theory, is used to generate reference correlations for the
transport properties of the Lennard-Jones 12-6 fluid of
viscosity, thermal conductivity, and self-diffusion. This
approach, with a very simple functional form, allows for the
reproduction of the most accurate simulation data to within
nearly their statistical uncertainty. The correlations are used to confirm that for the Lennard-Jones fluid the appropriately scaled
transport properties are nearly monovariate functions of the excess entropy from low-density gases into the supercooled phase
and up to extreme temperatures. This study represents the most comprehensive metastudy of the transport properties of the
Lennard-Jones fluid to date.
OriginalsprogEngelsk
Artikelnummer123
TidsskriftJournal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
Vol/bind123
Udgave nummer29
Sider (fra-til)6345-6363
Antal sider19
ISSN1520-6106
DOI
StatusUdgivet - 26 jun. 2019

Citer dette

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title = "Modified Entropy Scaling of the Transport Properties of the Lennard-Jones Fluid",
abstract = "Rosenfeld proposed two different scaling approaches to model the transport properties of fluids, separated by 22 years, one valid in the dilute gas, and another in the liquid phase. In this work, we demonstrate that these two limiting cases can be connected through the use of a novel approach to scaling transport properties and a bridging function. This approach, which is empirical and not derived from theory, is used to generate reference correlations for the transport properties of the Lennard-Jones 12-6 fluid of viscosity, thermal conductivity, and self-diffusion. This approach, with a very simple functional form, allows for the reproduction of the most accurate simulation data to within nearly their statistical uncertainty. The correlations are used to confirm that for the Lennard-Jones fluid the appropriately scaled transport properties are nearly monovariate functions of the excess entropy from low-density gases into the supercooled phase and up to extreme temperatures. This study represents the most comprehensive metastudy of the transport properties of the Lennard-Jones fluid to date.",
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Modified Entropy Scaling of the Transport Properties of the Lennard-Jones Fluid. / Bell, Ian; Messerly, Richard; Thol, Monika; Costigliola, Lorenzo; Dyre, Jeppe.

I: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Bind 123, Nr. 29, 123, 26.06.2019, s. 6345-6363.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Modified Entropy Scaling of the Transport Properties of the Lennard-Jones Fluid

AU - Bell, Ian

AU - Messerly, Richard

AU - Thol, Monika

AU - Costigliola, Lorenzo

AU - Dyre, Jeppe

PY - 2019/6/26

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N2 - Rosenfeld proposed two different scaling approaches to model the transport properties of fluids, separated by 22 years, one valid in the dilute gas, and another in the liquid phase. In this work, we demonstrate that these two limiting cases can be connected through the use of a novel approach to scaling transport properties and a bridging function. This approach, which is empirical and not derived from theory, is used to generate reference correlations for the transport properties of the Lennard-Jones 12-6 fluid of viscosity, thermal conductivity, and self-diffusion. This approach, with a very simple functional form, allows for the reproduction of the most accurate simulation data to within nearly their statistical uncertainty. The correlations are used to confirm that for the Lennard-Jones fluid the appropriately scaled transport properties are nearly monovariate functions of the excess entropy from low-density gases into the supercooled phase and up to extreme temperatures. This study represents the most comprehensive metastudy of the transport properties of the Lennard-Jones fluid to date.

AB - Rosenfeld proposed two different scaling approaches to model the transport properties of fluids, separated by 22 years, one valid in the dilute gas, and another in the liquid phase. In this work, we demonstrate that these two limiting cases can be connected through the use of a novel approach to scaling transport properties and a bridging function. This approach, which is empirical and not derived from theory, is used to generate reference correlations for the transport properties of the Lennard-Jones 12-6 fluid of viscosity, thermal conductivity, and self-diffusion. This approach, with a very simple functional form, allows for the reproduction of the most accurate simulation data to within nearly their statistical uncertainty. The correlations are used to confirm that for the Lennard-Jones fluid the appropriately scaled transport properties are nearly monovariate functions of the excess entropy from low-density gases into the supercooled phase and up to extreme temperatures. This study represents the most comprehensive metastudy of the transport properties of the Lennard-Jones fluid to date.

UR - http://glass.ruc.dk/pdf/articles/2019_JPhysChem_B_123_6345.pdf

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JO - Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical

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