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Pressure-energy correlations and thermodynamic scaling in viscous Lennard-Jones liquids

Coslovich D
•
Roland CM
2009
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
Abstract
We use molecular dynamics simulation results on viscous binary Lennard-Jones mixtures to examine the correlation between the potential energy and the virial. In accord with a recent proposal [U. R. Pedersen , Phys. Rev. Lett. 100, 015701 (2008)], the fluctuations in the two quantities are found to be strongly correlated, exhibiting a proportionality constant, Gamma, numerically equal to one-third the slope of an inverse power law approximation to the intermolecular potential function. The correlation is stronger at higher densities, where interatomic separations are in the range where the inverse power law approximation is more accurate. These same liquids conform to thermodynamic scaling of their dynamics, with the scaling exponent equal to Gamma. Thus, the properties of strong correlation between energy and pressure and thermodynamic scaling both reflect the ability of an inverse power law representation of the potential to capture interesting features of the dynamics of dense, highly viscous liquids.
DOI
10.1063/1.3054635
WOS
WOS:000262372600020
Archivio
http://hdl.handle.net/11368/2969143
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-58149515942
Diritti
metadata only access
Web of Science© citazioni
63
Data di acquisizione
Mar 28, 2024
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