Modelling of the surface tension of binary and ternary mixtures with the gradient theory of fluid interfaces

Miqueu, Christelle; Mendiboure, Bruno; Graciaa, C.; Lachaise, J.

doi:10.1016/j.fluid.2003.12.008

Cited by 160 publications

(189 citation statements)

References 54 publications

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“…Peters and collaborators have made extensive use of the density gradient approach with the PR EOS or with the Associating-Perturbed-Anisotropic-Chain Theory (APACT) to study binary and ternary mixtures of carbon dioxide + butane + decane 28,29 , water + benzene 30,31 , water + ethanol + hexane 31,32 , and gas condensates of n-alkane mixtures 33 . Similar studies with cubic EOSs have been made to describe the interfacial tension of a wide variety of mixtures including: light gases (carbon dioxide, nitrogen or methane) and hydrocarbons [34][35][36] ; refrigerants, nitrogen, argon, alkanes and carbon dioxide 37 ; and associating and non-associating mixtures 38,39 . From a more formal perspective, Mejia and Segura 40,41 have studied the interfacial behaviour of Type IV binary mixtures (with regions of both vapour-liquid and liquid-liquid equilibria) by combining DGT with the van der Waals equation of state.…”

mentioning

confidence: 84%

Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range

Llovell

Galindo

Blas

et al. 2010

The Journal of Chemical Physics

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The SAFT-VR DFT Helmholtz free energy functional developed by Gloor et al., [J. Chem. Phys. 121, 12740 (2004)] is revisited and generalised to treat mixtures. The functional, which is based on the statistical associating fluid theory for attractive potentials of variable range (SAFT-VR) for homogeneous fluids, is constructed by partitioning the free energy density into a reference term (which incorporates all of the short-range interactions and is treated locally) and an attractive perturbation (which incorporates the long-range dispersion interactions). In this work, two different functionals are compared. In the first, one uses a mean-field version of the theory to treat the long-range dispersive interaction, incorporating an approximate treatment of the effect of the correlations on the attractive energy between the segments by introducing a short range attractive contribution in the reference term. In the second, one approximates the correlation function of the molecular segments in the inhomogeneous system with that of a homogeneous system with an average density of the two positions, following the ideas 2

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mentioning

confidence: 84%

Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range

Llovell

Galindo

Blas

et al. 2010

The Journal of Chemical Physics

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“…Invoking the SGT, the interfacial tension of a binary mixture, γ, is given by the following integral expression: [23][24][25][26][27][28][29][30][31][32][33][34][35]66,67]…”

Section: Square Gradient Theory For Modeling Of Phase Equilibrium Andmentioning

confidence: 99%

“…In this work, the subscript 1 represents CO 2 and 2 the n-alkane (n-C 12 H 26 or n-C 13 H 28 or n-C 14 H 30 ). This selection is based on the physical fact that the less volatile component should not accumulate in the interfacial region and, therefore, it may exhibit a convenient monotonic function along the interfacial region [27,66] Within the theoretical framework of the SGT, the isothermal bulk phase equilibrium properties (i.e. ρ i V , ρ i L , and p 0 ) can be found by solving the following conditions at bulk phases [67] interfaces, comparable to the Gibbs energy stability constraint of a single phase [68] Following the formalism of the SGT, ρ 1 and ρ 2 in Eq.…”

Section: Square Gradient Theory For Modeling Of Phase Equilibrium Andmentioning

confidence: 99%

“…On the other hand, theoretical descriptions of these mixtures have been made by employing Density Functional Theory (DFT) [13,14,22], Density Gradient Theory (DGT) or Square Gradient Theory (SGT) [23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38]. Furthermore, molecular simulations based either on Molecular Dynamics or Monte Carlo schemes have also been employed [19,30,31,39,40,41] to garner information on the interfacial properties of these systems.…”

Section: Introductionmentioning

confidence: 99%

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High-pressure densities and interfacial tensions of binary systems containing carbon dioxide+n-alkanes: (n-Dodecane, n-tridecane, n-tetradecane)

Cumicheo

Cartes

Segura

et al. 2014

Fluid Phase Equilibria

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“…Miqueu at al. [29] [30] combined GT with the PengRobinson equation of state and to describe the IFT of binary and multicomponent (CH4 + hydrocarbon) and (CO2 + hydrocarbon) systems without fitting the unlike influence parameters. Muller at al.…”

Section: Introductionmentioning

confidence: 99%

Interfacial tensions of the (CO 2 + N 2 + H 2 O) system at temperatures of (298 to 448) K and pressures up to 40 MPa

Chow

Maitland

Trusler

2016

The Journal of Chemical Thermodynamics

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Interfacial tension measurements of the (CO2 + N2 + H2O) and (N2 + H2O) systems are reported at pressures of (2 to 40) MPa, and temperatures of (298.15 to 448.15) K. The pendant drop method was used in which it is necessary to know the density difference between the two phases. To permit calculation of this difference, the compositions of the coexisiting phases were first computed from a combination of the Peng-Robinson equation of state (applied to the non-aqueous phase) and the NRTL model (applied to the aqueous phase). Densities of the non-aqueous phase were computed from the GERG-2008 equation of state, while those of the aqueous phase were calculated knowing the partial molar volumes of the solutes. The expanded uncertainties at 95% confidence are 0.05 K for temperature, 0.07 MPa for pressure, 0.019·γ for interfacial tension in the binary (N2 + H2O) system; and 0.032γ for interfacial tension in the ternary (CO2 + N2 + H2O) system. The interfacial tensions in both systems were found to decrease with both increasing pressure and increasing temperature. An empirical correlation has been developed for the interfacial tension of the (N2 + H2O) system in the full range of conditions investigated, with an average absolute deviation of 0.20 mN·m -1 , and this is used to facilitate a comparison with literature values. Estimates of the interfacial tension for the (CO2 + N2 + H2O) ternary system, by means of empirical combining rules based on the coexisting phase compositions and the interfacial tensions of the binary sub-systems, (N2 + H2O) and (CO2 + H2O), were found to be somewhat inadequate at low temperatures, with an average absolute deviation of 1.9 mN·m -1 for all the conditions investigated. To enable this analysis, selected literature data for the interfacial tensions of the (CO2 + H2O) binary system have been re-analysed, allowing for improved estimates of the density difference between the two phases. The revised result on eleven isotherms were fitted with empirical models that generally represent the data to within 1 mN·m -1 .

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Modelling of the surface tension of binary and ternary mixtures with the gradient theory of fluid interfaces

Cited by 160 publications

References 54 publications

Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range

Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range

High-pressure densities and interfacial tensions of binary systems containing carbon dioxide+n-alkanes: (n-Dodecane, n-tridecane, n-tetradecane)

Interfacial tensions of the (CO 2 + N 2 + H 2 O) system at temperatures of (298 to 448) K and pressures up to 40 MPa

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