Estimating the density-scaling exponent of a monatomic liquid from its pair potential

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Resumé

This paper investigates two conjectures for calculating the density dependence of the density-scaling exponent γ of a single-component, pair-potential liquid with strong virial potential-energy correlations. The first conjecture gives an analytical expression for γ directly in terms of the pair potential. The second conjecture is a refined version of this involving the most likely nearest-neighbor distance determined from the pair-correlation function. The conjectures are tested by simulations of three systems, one of which is the standard Lennard-Jones liquid. While both expressions give qualitatively correct results, the second is more accurate.
OriginalsprogEngelsk
Artikelnummer124510
TidsskriftJournal of Chemical Physics
Vol/bind140
Antal sider7
ISSN0021-9606
DOI
StatusUdgivet - 2014

Citer dette

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abstract = "This paper investigates two conjectures for calculating the density dependence of the density-scaling exponent γ of a single-component, pair-potential liquid with strong virial potential-energy correlations. The first conjecture gives an analytical expression for γ directly in terms of the pair potential. The second conjecture is a refined version of this involving the most likely nearest-neighbor distance determined from the pair-correlation function. The conjectures are tested by simulations of three systems, one of which is the standard Lennard-Jones liquid. While both expressions give qualitatively correct results, the second is more accurate.",
author = "Lasse B{\o}hling and Nicholas Bailey and Thomas Schr{\o}der and Dyre, {J. C.}",
year = "2014",
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Estimating the density-scaling exponent of a monatomic liquid from its pair potential. / Bøhling, Lasse; Bailey, Nicholas; Schrøder, Thomas; Dyre, J. C.

I: Journal of Chemical Physics, Bind 140, 124510, 2014.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Estimating the density-scaling exponent of a monatomic liquid from its pair potential

AU - Bøhling, Lasse

AU - Bailey, Nicholas

AU - Schrøder, Thomas

AU - Dyre, J. C.

PY - 2014

Y1 - 2014

N2 - This paper investigates two conjectures for calculating the density dependence of the density-scaling exponent γ of a single-component, pair-potential liquid with strong virial potential-energy correlations. The first conjecture gives an analytical expression for γ directly in terms of the pair potential. The second conjecture is a refined version of this involving the most likely nearest-neighbor distance determined from the pair-correlation function. The conjectures are tested by simulations of three systems, one of which is the standard Lennard-Jones liquid. While both expressions give qualitatively correct results, the second is more accurate.

AB - This paper investigates two conjectures for calculating the density dependence of the density-scaling exponent γ of a single-component, pair-potential liquid with strong virial potential-energy correlations. The first conjecture gives an analytical expression for γ directly in terms of the pair potential. The second conjecture is a refined version of this involving the most likely nearest-neighbor distance determined from the pair-correlation function. The conjectures are tested by simulations of three systems, one of which is the standard Lennard-Jones liquid. While both expressions give qualitatively correct results, the second is more accurate.

U2 - 10.1063/1.4869114

DO - 10.1063/1.4869114

M3 - Journal article

VL - 140

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

M1 - 124510

ER -