Extension of a van der Waals Equation of State to the Solid-liquid-vapor          Phases of a Lennard-Jones System

Kataoka, Yosuke

doi:10.2477/jccjie.2017-0043

Cited by 1 publication

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References 24 publications

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“…Data on the triple point ,,,,,− ,− and the critical point ,,,,,,,,,,,,,,,,,,,,− of the Lennard-Jones fluid have been reported many times. Numeric values of the critical point are summarized in Table .…”

Section: Molecular Simulation Data Of the Lennard-jones Fluidmentioning

confidence: 99%

Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment

Stephan

Thol

Vrabec

et al. 2019

J. Chem. Inf. Model.

139

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Literature data on thermophysical properties of the Lennard-Jones fluid, which were sampled with Molecular Dynamics and Monte Carlo simulations, were reviewed and assessed. The literature data was complemented by simulation data from the present work that was taken in regions in which previously only sparse data was available. Data on homogeneous state points (for given temperature T and density ρ: pressure p, thermal expansion coefficient α, isothermal compressibility β, thermal pressure coefficient γ, internal energy u, isochoric heat capacity c v , isobaric heat capacity c p , Grüneisen coefficient Γ, Joule-Thomson coefficient µ JT , speed of sound w, Helmholtz energy a, chemical potential µ, surface tension γ) was considered as well as data on the vapor-liquid equilibrium (for given T : vapor pressure p s , saturated liquid and vapor densities ρ and ρ , enthalpy of vaporization ∆h v). The entire set of available data, which contains about 35,000 data points, was digitalized and included in a database, which is made available in the electronic supplementary material of this paper. Different consistency tests were applied to assess the accuracy and precision of the data. The data on homogeneous states were evaluated point-wise using data from their respective 1 vicinity and equations of state. Approximately 5% of all homogeneous bulk data were discarded as outliers. The vapor-liquid equilibrium data were assessed by tests based on the compressibility factor, the Clausius-Clapeyron equation, and by an outlier test. Seven particularly reliable vapor-liquid equilibrium data sets were identified. The mutual agreement of these data sets is approximately ±1% for the vapor pressure, ±0.2% for the saturated liquid density, ±1% for the saturated vapor density, and ±0.75% for the enthalpy of vaporizationexcluding the region close to the critical point.

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