Binary Lennard-Jones mixtures with highly asymmetric interactions of the components. 2. Effect of the particle size on phase equilibria and properties of liquid-gas interfaces

Проценко, С. П.; Байдаков, В. Г.; Bryukhanov, Vasiliy M.

doi:10.1016/j.fluid.2016.09.022

Cited by 19 publications

(9 citation statements)

References 20 publications

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“…11 shows the interfacial thickness L 90 10 as a function of the mole fraction of the low boiling component in the liquid phase x 2 as obtained from the MD and DGT data using Eq. (19). Fig.…”

Section: Interfacial Thicknessmentioning

confidence: 99%

Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory

Stephan

Langenbach

Hasse

2019

The Journal of Chemical Physics

139

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A systematic study of interfacial properties of binary mixtures of simple fluids was carried out by molecular dynamics (MD) simulation and density gradient theory (DGT). The fluids are described by the Lennard-Jones truncated and shifted potential with truncation radius of 2.5 diameters (LJTS fluid). The following interfacial properties were studied: surface tension, relative adsorption, enrichment, and interfacial thickness. A recently developed equation of state for the LJTS fluid (PeTS EOS) was used as basis for the DGT. Six binary mixtures (components 1 + 2) were studied at a constant temperature, which was chosen such that the high-boiling component 1 is subcritical while the low-boiling component 2 is either subcritical or supercritical. Furthermore, a parameter ξ in the combination rule for the unlike dispersive interaction was varied such that the resulting mixtures showed three types of behavior: high-boiling azeotrope, ideal, and low-boiling azeotrope. The parameters of the LJTS potential, including ξ, were also used in the PeTS EOS without any adjustment. Despite this simple approach, excellent agreement between the results of the PeTS EOS and the MD results for the phase equilibrium and the interfacial properties is observed. Enrichment at the interface is only found for the low-boiling component 2. The enrichment increases with decreasing concentration of component 2 and is favored by high boiling point differences of the pure components 1 and 2 and positive deviations from Raoult's law for the mixture 1 + 2.

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Section: Interfacial Thicknessmentioning

confidence: 99%

Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory

Stephan

Langenbach

Hasse

2019

The Journal of Chemical Physics

139

View full text Add to dashboard Cite

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“…Refs. [13][14][15][22][23][24][25][26][27][28][29][30][31][32][33]. The second approach is to study real systems, both by experiments and simulation.…”

Section: Surface Tensionmentioning

confidence: 99%

Vapor-liquid interfacial properties of the system cyclohexane + CO2: Experiments, molecular simulation and density gradient theory

Stephan

Becker

Langenbach

et al. 2020

Fluid Phase Equilibria

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“…The configurational internal energy u config at T = 0.77 εk −1 B and x 2 = 0.05 mol mol −1 , computed by Eq. (18), is shown in Fig. 11 According to the discussion of Eq.…”

Section: B Evaluation Of the Cst Modelmentioning

confidence: 99%

Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids

Stephan

Hasse

2020

Phys. Rev. E

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Properties of vapor-liquid equilibria and planar interfaces of binary Lennard-Jones truncated and shifted (LJTS) mixtures were investigated with molecular dynamics (MD) simulations, density gradient theory (DGT), and conformal solution theory (CST) at constant liquid phase composition and temperature. The results elucidate the influence of the liquid phase interactions on the interfacial properties (surface tension, surface excess, interfacial thickness, and enrichment). The studied mixtures differ in the ratios of the dispersion energies of the two components ε 2 /ε 1 and the binary interaction parameter ξ. By varying ξ and ε 2 /ε 1 , a variety of types of phase behavior is covered by the study. The dependence of the interfacial properties on the variables ξ and ε 2 /ε 1 reveals regularities that can be explained by conformal solution theory of the liquid phase. It is thereby shown that the interfacial properties of the mixtures are dominated by the mean liquid phase interactions whereas the vapor phase has only a minor influence.

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Binary Lennard-Jones mixtures with highly asymmetric interactions of the components. 2. Effect of the particle size on phase equilibria and properties of liquid-gas interfaces

Cited by 19 publications

References 20 publications

Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory

Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory

Vapor-liquid interfacial properties of the system cyclohexane + CO2: Experiments, molecular simulation and density gradient theory

Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids

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