Equation of State for the Lennard-Jones Fluid

An empirical equation of state correlation is proposed for the Lennard-Jones model fluid. The equation in terms of the Helmholtz energy is based on a large molecular simulation data set and thermal virial coefficients. The underlying data set consists of directly simulated residual Helmholtz energy...

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Bibliographic Details
Published inJournal of physical and chemical reference data Vol. 45; no. 2; pp. 1 - 36
Main Authors Thol, Monika, Rutkai, Gabor, Köster, Andreas, Lustig, Rolf, Span, Roland, Vrabec, Jadran
Format Journal Article
LanguageEnglish
Published New York American Institute of Physics 01.06.2016
Subjects
Correlation analysis
Density
Fluid dynamics
Helmholtz equations
Molecular physics
Simulation
Temperature effects
Helmholtz energy
equation of state
thermodynamic properties
Lennard-Jones model fluid
molecular simulation
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Summary:An empirical equation of state correlation is proposed for the Lennard-Jones model fluid. The equation in terms of the Helmholtz energy is based on a large molecular simulation data set and thermal virial coefficients. The underlying data set consists of directly simulated residual Helmholtz energy derivatives with respect to temperature and density in the canonical ensemble. Using these data introduces a new methodology for developing equations of state from molecular simulation. The correlation is valid for temperatures 0.5 < T/T c < 7 and pressures up to p/p c = 500. Extensive comparisons to simulation data from the literature are made. The accuracy and extrapolation behavior are better than for existing equations of state.
Bibliography:SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 14
ISSN:0047-2689
1529-7845
DOI:10.1063/1.4945000