Equations of state from generalized perturbation theory

Sowers, Gary M.; Sandler, Stanley I.

doi:10.1016/0378-3812(91)90052-9

Cited by 13 publications

(4 citation statements)

References 25 publications

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“…(2) and (3). It remains now to find the contribution of the attractive dispersion forces in the form of Eq.…”

Section: Tablel Molecular-dynamics Results ~Om This Workmentioning

confidence: 99%

“…The Lennard-Jones (L J) fluid is the most widely used model of a simple realistic fluid and, hence, several equations of state (EOS) have been published recently [1][2][3][4][5] [2], on the other hand, wanted to cast their equation into a form inspired by perturbation theory. Our aim is to lind an equation for the Helmholtz energy F in the form of a generalized van der Waals equation, F= F H + FA, where F, accounts for the hard body interaction and F A for the attractive dispersion forces.…”

Section: Introductionmentioning

confidence: 99%

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An accurate Van der Waals-type equation of state for the Lennard-Jones fluid

et al. 1996

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A new equation of state (EOS) is proposed for the Helmholtz energy F of the Lennard-Jones fluid which represents the thermodynamic properties over a wide range of temperatures and densities. The EOS is written in the form of a generalized van der Waals equation, F = FH + F^, where FH is a hard body contribution and F^ an attractive dispersion force contribution. The expression for F H is closely related to the hybrid Barker-Henderson pertubation theory. The construction of F^ is accomplished with the Setzmann-Wagner optimization procedure on the basis of virial coefficients and critically assessed computer simulation data. A comparison with the EOS of Johnson et al. shows improvement in the description of the vapor-liquid coexistence properties, the pvT data, and in peculiar, of the caloric properties. A comparison with the EOS of Kolafa and Nezbeda which appeared after the bulk of this work was finished shows still an improvement in the standard deviations of the pressure and internal energy by about 30%.

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“…(2) and (3). It remains now to find the contribution of the attractive dispersion forces in the form of Eq.…”

Section: Tablel Molecular-dynamics Results ~Om This Workmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

An accurate Van der Waals-type equation of state for the Lennard-Jones fluid

et al. 1996

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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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“…• characterizethe EOS parameters based on our current insightson pair correlationfunctions, and incorporate the known limitingbehaviorof these paramters [19,20];…”

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confidence: 99%