Interfacial Tension Data Analysis of Partially Miscible Binary Organic-Organic or Organic-Water Systems near a Critical Consolute Temperature

Chavepeyer, G.; Ouazzani, M. T.; Gliński, Jacek; Cornu, D.

doi:10.1006/jcis.1993.1186

Cited by 9 publications

(10 citation statements)

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“…The experimental bulk densities of oil components are from NIST Chemistry Webbook at 320 K and 1 bar. To the best of our knowledge, only decane–water IFT, ,, phenol–water IFT, and decanoic acid–water IFT are available in the literature. Although the related experimental data are limited, the excellent agreements between simulation and experimental data indicate that GROMOS 54A7 force field can faithfully capture the thermodynamic properties of oil components and work well with the SPC/E force field.…”

Section: Resultsmentioning

confidence: 99%

Effects of Salinity and N-, S-, and O-Bearing Polar Components on Light Oil–Brine Interfacial Properties from Molecular Perspectives

Nan

Wen

et al. 2019

J. Phys. Chem. C

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Oil–brine interfaces play an important role in oil recovery and oil–brine separation, in which the effects of salinity on interfacial tension (IFT) have been much of debate in the past in experiments and modeling studies owing to complex oil compositions. In this work, we use molecular dynamics (MD) simulations to study the oil–brine interfacial properties by designing seven systems containing different oil compositions (decane with/without polar compounds) and the salinity in brine of up to ∼14 wt %. We carefully investigate the salinity and polar component effects by analyzing IFTs, density profiles, orientation parameters, hydrogen bond densities, and charge density profiles. The results indicate that O-bearing compounds (phenol and decanoic acid) can significantly reduce the oil–brine IFT and exhibit the highest Gibbs surface excess relative to water, while the others, including N-bearing compounds (pyridine and quinoline) and S-bearing compounds (thiophene and benzothiophene), only slightly decrease the oil–brine IFTs and show a relatively small Gibbs surface excess. Increasing salinity can slightly increase the oil–brine IFT except in the system containing phenol, which shows a decrease. Phenol and decanoic acid incline to be perpendicular to the interface and generate numerous hydrogen bonds with water in the interfacial region, while others prefer to be parallel to the interface with much fewer hydrogen bonds with water. On the other hand, salinity has an insignificant effect on the orientation of polar molecules and hydrogen bond density in the interfacial region. The charges at the interfaces on the brine and oil sides are negative and positive, respectively, and the polar compounds disturb the arrangement of water molecules in the interfacial regions, while the addition of salt ions result in the higher peak values of charges in terms of water and system. Our study should provide new insights into the oil–brine interfacial issues and clarify some unsettled disputes.

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Section: Resultsmentioning

confidence: 99%

Effects of Salinity and N-, S-, and O-Bearing Polar Components on Light Oil–Brine Interfacial Properties from Molecular Perspectives

Nan

Wen

et al. 2019

J. Phys. Chem. C

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“…34 The binary parameters that are used in the model for this type of systems include the Γ ik σ,0 and K ik parameters between the cation and the anion in eq 22 and the k ij parameter between the solvent components [ e.g., H 2 O and BMIM•N(CF 3 SO 2 ) 2 0 ] in eqs 4−6. For example, the best fit for the system 56 and the line was calculated using eqs 4−6. In panel b, the symbols denote experimental mutual solubilities, 63−65 and the lines were calculated using the MSE model.…”

Section: Industrial and Engineering Chemistry Researchmentioning

confidence: 99%

Modeling Interfacial Tension in Liquid–Liquid Systems Containing Electrolytes

Wang

Anderko

2013

Ind. Eng. Chem. Res.

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A comprehensive model has been developed for calculating the interfacial tension (σ) in liquid−liquid systems with or without electrolyte components. The model consists of an equation for computing the interfacial tension of two-liquidphase nonelectrolyte systems and an expression for the effect of the electrolyte concentration. The dependence of the interfacial tension on the electrolyte concentration was derived by combining the Gibbs equation with a modified Langmuir adsorption isotherm that represents the interfacial excess of the solute species. The Langmuir adsorption formalism was extended by introducing the effects of binary interactions between solute species (ions or molecules) on the interface. The equation for the interfacial tension of nonelectrolyte liquid−liquid systems was derived using a general thermodynamic framework that was empirically extended by introducing an effective interfacial area that is defined for each component and takes into account the effects of other components at the interface. The model was found to reproduce experimental data for a variety of liquid−liquid systems. In particular, the interfacial tension of ternary systems can be accurately predicted using parameters determined from only binary data. Furthermore, the interfacial tension model was coupled with a previously developed thermodynamic model to provide activity coefficients and equilibrium concentrations in coexisting liquid phases. This makes it possible to reproduce the effects of speciation and salting out or salting in. Because of the coupling of the thermodynamic model with interfacial tension calculations, the variation of σ with electrolyte concentration can be reasonably predicted even without introducing electrolytespecific parameters in the interfacial tension model. Thus, the model can be used to estimate the electrolyte effect on σ in the absence of experimental data. With regressed model parameters, the average deviations between the calculated results and experimental data were 0.50 mN•m −1 for 30 binary nonelectrolyte systems, 0.88 mN•m −1 for 23 ternary nonelectrolyte systems, and 0.16 mN•m −1 for 26 systems with ionic components.

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“…As a result, the drop-medium IFT (γ DM ) increased (Figure a) with the elevation of temperature for the case of polar droplets in water (Figure a). Another likely explanation can be the decrement of the polar probe liquid miscibility with water at elevated temperatures. − The number of unbound aqueous hydrogen atoms increases − at the elevated temperatures, and this, in turn, increases the polar probe liquid–water IFT.…”

Section: Resultsmentioning

confidence: 99%

New Insights into the Role of the Surrounding Medium Temperature in the Under-Liquid Wetting of Solid Surfaces

2020

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The wetting of a solid surface by a liquid droplet under a liquid medium at elevated temperatures depends not only on the solid-drop and drop-medium interfacial tensions (IFTs) but also on the temperature dependency of the IFT of the surrounding medium. Previous studies have shown either a decreasing or nearly invariant trend of wettability with an increase in temperature. However, much of the research up to now has only focused on the evaluation of solid wettability in air or vapor, and no model has been proposed to predict the variation of solid wettability at high temperatures under a liquid medium. Here, we developed a theoretical framework and a novel experimental approach to evaluate the high-temperature solid–liquid–liquid wettability. We investigated the wettability of different polymeric and nonpolymeric surfaces, namely, glass, silicon wafer, poly(methyl methacrylate) (PMMA), and polytetrafluoroethylene (PTFE), for a wide range of polar and nonpolar probe droplets under water (as a liquid medium) at temperatures up to 90 °C. The experimental results revealed that the nonpolymeric highly polar solid surfaces, that is, glass and silicon wafer, showed a sharp increase in their contact angle with the probe droplets at elevated temperatures. Between the two polymeric surfaces, PMMA showed a decreasing trend of the contact angle over the variation of temperatures, while in the case of PTFE, no specific trend was observed. The predictions of our theoretical model were in good agreement with the experimental observations with less than ±25% deviation.

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Interfacial Tension Data Analysis of Partially Miscible Binary Organic-Organic or Organic-Water Systems near a Critical Consolute Temperature

Cited by 9 publications

References 0 publications

Effects of Salinity and N-, S-, and O-Bearing Polar Components on Light Oil–Brine Interfacial Properties from Molecular Perspectives

Effects of Salinity and N-, S-, and O-Bearing Polar Components on Light Oil–Brine Interfacial Properties from Molecular Perspectives

Modeling Interfacial Tension in Liquid–Liquid Systems Containing Electrolytes

New Insights into the Role of the Surrounding Medium Temperature in the Under-Liquid Wetting of Solid Surfaces

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