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Main Title: Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment
Author(s): Stephan, Simon
Thol, Monika
Vrabec, Jadran
Hasse, Hans
Type: Article
Abstract: 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 cv, isobaric heat capacity cp, 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 ps, saturated liquid and vapor densities ρ′ and ρ″, respectively, enthalpy of vaporization Δhv, 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.
Subject(s): Lennard-Jones fluid
molecular dynamics
Monte Carlo simulation
literature data
Issue Date: 14-Oct-2019
Date Available: 5-Dec-2019
Language Code: en
DDC Class: 541 Physikalische Chemie
Sponsor/Funder: EC/H2020/694807/EU/Enrichment of Components at Interfaces and Mass Transfer in Fluid Separation Technologies/ENRICO
Journal Title: Journal of Chemical Information and Modeling
Publisher: American Chemical Society (ACS)
Volume: 59
Issue: 10
Publisher DOI: 10.1021/acs.jcim.9b00620
Page Start: 4248
Page End: 4265
EISSN: 1549-960X
ISSN: 1549-9596
TU Affiliation(s): Fak. 3 Prozesswissenschaften » Inst. Prozess- und Verfahrenstechnik » FG Thermodynamik und Thermische Verfahrenstechnik
Appears in Collections:Technische Universität Berlin » Publications

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