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

Stephan, Simon ; Thol, Monika ; Vrabec, Jadran ; Hasse, Hans

Journal of chemical information and modeling, 2019-10, Vol.59 (10), p.4248-4265 [Periódico revisado por pares]

United States: American Chemical Society

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  • Título:
    Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment
  • Autor: Stephan, Simon ; Thol, Monika ; Vrabec, Jadran ; Hasse, Hans
  • Assuntos: Chemical potential ; Compressibility ; Computer simulation ; Consistency tests ; Critical point ; Data points ; Datasets ; Enthalpy ; Equations of state ; Equilibrium ; Gruneisen parameter ; Internal energy ; Liquid-vapor equilibrium ; Molecular dynamics ; Organic chemistry ; Outliers (statistics) ; Specific heat ; Surface tension ; Thermal expansion ; Thermophysical properties ; Thomson coefficient ; Vapor density ; Vapor pressure ; Vaporization
  • É parte de: Journal of chemical information and modeling, 2019-10, Vol.59 (10), p.4248-4265
  • Notas: ObjectType-Article-2
    SourceType-Scholarly Journals-1
    ObjectType-Feature-3
    content type line 23
    ObjectType-Review-1
  • Descrição: Literature data on the thermophysical properties of the Lennard-Jones fluid, which were sampled with molecular dynamics and Monte Carlo simulations, were reviewed and assessed. The literature data were complemented by simulation data from the present work that were taken in regions in which previously only sparse data were 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 parameter Γ, Joule–Thomson coefficient μJT, speed of sound w, Helmholtz energy a, and chemical potential) were 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″, respectively, enthalpy of vaporization Δh v, and as well as surface tension γ). 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 Supporting Information of this paper. Different consistency tests were applied to assess the accuracy and precision of the data. The data on homogeneous states were evaluated pointwise using data from their respective vicinity and equations of state. Approximately 10% 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 vaporizationexcluding the region close to the critical point.
  • Editor: United States: American Chemical Society
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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