Review and comparison of equations of state for the Lennard-Jones fluid

Stephan, Simon; Staubach, Jens; Hasse, Hans

doi:10.1016/j.fluid.2020.112772

Cited by 76 publications

(62 citation statements)

References 204 publications

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“…The LJ EOS of Quiñones-Cisneros et al [65], Nicolas et al [51], Cotterman et al [35], Sun and Teja [60], Koutras et al [66], and Stephan et al [46] deviate by more than 20% from the exact values in the range T * < T * tr and 6 < T * . The LJ EOS of van Westen and Gross [56], Lafitte et al [38], Thol et al [41], Adachi et al [64], May and Mausbach [62,63], Johnson et al [28], Kolafa and Nezbeda [52], Boltachev and Baidakov [68], Ree [53], and Miyano [61] deviate by more than 20% from the exact values at T * < T * tr , too, but perform better at high temperatures.…”

Section: Virial Coefficientsmentioning

confidence: 96%

“…The LJ EOS of Johnson et al [28], Lafitte et al [38], and Stephan et al [46] are of particular interest since those are the base in SAFT [34,47,48] type EOS for the modeling of repulsive and dispersive interactions, i.e., soft-SAFT [36,37], SAFT-VR Mie [38,49], and PC-SAFT [50], respectively. The LJ EOS of Ref.…”

Section: Introductionmentioning

confidence: 99%

“…The LJ EOS of Ref. [46] is a re-parametrization of the PC-SAFT monomer model-developed to give a good description of the LJ fluid.…”

Section: Introductionmentioning

confidence: 99%

“…Physically motivated LJ EOS considered here are those of Refs. [35,38,46,56,57] and are all based on the perturbation theory of Barker and Henderson [58,59]. LJ EOS that are empirically based are those of Refs.…”

Section: Introductionmentioning

confidence: 99%

“…In a recent work of our group [46], LJ EOS were systematically reviewed and compared with available computer experiment data for the LJ fluid for homogeneous state points and the vapor-liquid equilibrium. The present work pursues this comparison for a detailed discussion of Brown's characteristic curves [70] and important characteristic states.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Virial Coefficientsmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

“…The LJ EOS of Ref. [46] is a re-parametrization of the PC-SAFT monomer model-developed to give a good description of the LJ fluid.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Characteristic Curves of the Lennard-Jones Fluid

Stephan

Deiters

2020

Int J Thermophys

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Modeling the Coupled Mass‐Heat Transport in Lennard–Jones‐Like Binary Mixtures by Approach‐to‐Equilibrium Molecular Dynamics

Cappai,

Colombo,

Melis

2024

Advcd Theory and Sims

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A general theoretical framework to address the coupled heat‐mass transport and predict the corresponding Soret and Dufour coefficients is presented. It is shown that by starting from microscopical definitions of heat and mass currents, conservation laws dictate the form of the differential equations governing the time evolution of the temperature and mass density profiles along the sample. The present theoretical device is finally validated using as benchmark system a two‐component Lennard–Jones (LJ) liquid system, for which generalized diffusivities are estimated in different reduced temperature and density regions of phase diagram.

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Vapor‐liquid interfacial properties of binary mixtures from molecular simulation and density gradient theory

Großmann,

Stephan,

Langenbach

et al. 2024

AIChE Journal

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Properties of the vapor‐liquid interface of 16 binary mixtures were studied using molecular dynamics simulations and density gradient theory in combination with the PCP‐SAFT equation of state. All binary combinations of the heavy‐boiling components (cyclohexane, toluene, acetone, and carbon tetrachloride) with the light‐boiling components (methane, carbon dioxide, hydrogen chloride, and nitrogen) were investigated at 0.7 times the critical temperature of the heavy‐boiling component in the whole composition range. Data on the surface tension, the enrichment, the relative adsorption, and the interfacial thickness, as well as for the vapor‐liquid equilibrium and Henry's law constant are reported. The binary interaction parameters were fitted to experimental data in a consistent way for all systems and both methods. Overall, the results from both methods agree well for all investigated properties. The interfacial properties of the different studied systems differ strongly. We show that these differences are directly related to the underlying phase equilibrium behavior.

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Review and comparison of equations of state for the Lennard-Jones fluid

Cited by 76 publications

References 204 publications

Characteristic Curves of the Lennard-Jones Fluid

Characteristic Curves of the Lennard-Jones Fluid

Modeling the Coupled Mass‐Heat Transport in Lennard–Jones‐Like Binary Mixtures by Approach‐to‐Equilibrium Molecular Dynamics

Vapor‐liquid interfacial properties of binary mixtures from molecular simulation and density gradient theory

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