Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory

Stephan, Simon; Liu, Jinlu; Langenbach, Kai; Chapman, Walter G.; Hasse, Hans

doi:10.1021/acs.jpcc.8b06332

Cited by 79 publications

(62 citation statements)

References 107 publications

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“…A similar comparison was successfully used in Ref. [61] to assess data obtained from density gradient theory and density functional theory at a vapor-liquid interface. The present transient process is accompanied by rapid changes of local quantities.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Comparison of macro- and microscopic solutions of the Riemann problem II. Two-phase shock tube

Hitz

Jöns

Heinen

et al. 2021

Journal of Computational Physics

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The Riemann problem is one of the basic building blocks for numerical methods in computational fluid mechanics. Nonetheless, there are still open questions and gaps in theory and modelling for situations with complex thermodynamic behavior. In this series, we compare numerical solutions of the macroscopic flow equations with molecular dynamics simulation data. To enable molecular dynamics for sufficiently large scales in time and space, we selected the truncated and shifted Lennard-Jones potential, for which also highly accurate equations of state are available. A comparison of a two-phase Riemann problem is shown, which involves a liquid and a vapor phase, with an undergoing phase transition. The loss of hyperbolicity allows for the occurrence of anomalous wave structures. We successfully compare the molecular dynamics data with two macroscopic numerical solutions obtained by either assuming local phase equilibrium or by imposing a kinetic relation and allowing for metastable states.

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Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Comparison of macro- and microscopic solutions of the Riemann problem II. Two-phase shock tube

Hitz

Jöns

Heinen

et al. 2021

Journal of Computational Physics

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“…Table 1. Equations (11) and 12give the thermodynamic definitions for the calculation of the second and third virial coefficient B * and C * from the Helmholtz energy:…”

Section: Property Symbolmentioning

confidence: 99%

“…It is probably the most frequently investigated monomer model fluid in molecular simulation [7]. The Lennard-Jones (LJ) potential can be favorably used for testing new theories and simulation methods, e.g., for mixtures, phase changes, non-equilibrium phenomena, and interfaces between phases [8][9][10][11][12][13][14][15][16][17][18][19]. Also, the Lennard-Jones potential is often used as a starting point for the development of many state-of-the-art force fields for complex molecules [20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Characteristic Curves of the Lennard-Jones Fluid

Stephan

Deiters

2020

Int J Thermophys

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Equations of state based on intermolecular potentials are often developed about the Lennard-Jones (LJ) potential. Many of such EOS have been proposed in the past. In this work, 20 LJ EOS were examined regarding their performance on Brown's characteristic curves and characteristic state points. Brown's characteristic curves are directly related to the virial coefficients at specific state points, which can be computed exactly from the intermolecular potential. Therefore, also the second and third virial coefficient of the LJ fluid were investigated. This approach allows a comparison of available LJ EOS at extreme conditions. Physically based, empirical, and semi-theoretical LJ EOS were examined. Most investigated LJ EOS exhibit some unphysical artifacts.

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“…However, such approaches are not common in the analysis of thermophysical property data obtained by computer experiments, like molecular dynamics (MD) or Monte Carlo (MC) simulations. Also, thermophysical data repositories 6 The Lennard-Jones potential 8,9 is of fundamental importance for the development of theories and methods in soft matter physics, [10][11][12] and has been widely used since the early days of computer simulation. [13][14][15][16][17][18][19][20] It is often taken as a benchmark for the validation of simulation codes and the test of new simulation techniques.…”

Section: Introductionmentioning

confidence: 99%

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

Stephan

Thol

Vrabec

et al. 2019

J. Chem. Inf. Model.

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138

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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Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory

Cited by 79 publications

References 107 publications

Comparison of macro- and microscopic solutions of the Riemann problem II. Two-phase shock tube

Comparison of macro- and microscopic solutions of the Riemann problem II. Two-phase shock tube

Characteristic Curves of the Lennard-Jones Fluid

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

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