A new modified parachor model for predicting surface compositions of binary liquid mixtures. On the importance of surface volume representation

Tjahjono, Martin; Garland, Marc

doi:10.1016/j.jcis.2010.01.067

Cited by 28 publications

(9 citation statements)

References 53 publications

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“…[24] We have found that classic Butler's equations perform relatively well when anisotropic surface area values are used and that the ethanol content in the surface phase is appreciably larger than generally predicted in the past. [10] …”

Section: Discussionmentioning

confidence: 99%

“…However, since then we have been unable to identify further progress in this area. Our opinion that work aimed at addressing this question was brought to a standstill finds support in Laaksonen's [9] judgement that "the surface enrichment of one component in a binary liquid mixture cannot be determined from purely thermodynamic considerations alone" and in Tjahjono and Garland's [10] recent discussion of various predictive approaches leading to substantially different estimates for the surface composition of real liquid mixtures. We have devised a radically new and almost exact method for calculating the composition of surface phases based on the knowledge of pure-component thermodynamic properties alone.…”

Section: Introductionmentioning

confidence: 99%

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New Thermodynamics for Evaluating the Surface‐phase Enrichment in the Lower Surface Tension Component

Santos¹,

Reis²

2014

ChemPhysChem

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Regarding the surface phase of liquid mixtures as a thermodynamic phase, ideal surface phases are designed so that at fixed bulk-phase composition, real and ideal surface phases have the same chemical composition and identical limiting slopes for the dependence of surface tension on mole fraction. Standard chemical potentials are introduced for surface phase components, and quasi-exact expressions are worked out to compute ideal surface tensions and surface-phase compositions of real liquid mixtures. Guidelines for choosing molecular models to estimate the molar surface area of pure constituents are given. Ideal and excess surface tensions are calculated by using literature data for aqueous ethanol solutions at 298 K. These results show treatment based on Butler's equations grossly overestimate predicted surface tensions, thus leading to lower ethanol content in the surface phase. These inaccuracies are ascribed to the use of molar surface areas in model equations that are too small.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

New Thermodynamics for Evaluating the Surface‐phase Enrichment in the Lower Surface Tension Component

Santos¹,

Reis²

2014

ChemPhysChem

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“…One can see from Figure a that the presented model in this work well reproduce the experimental surface tensions generally. Also, our model can give the same surface composition distributions for Type B and Type C mixtures with ones (solid symbols) obtained from a modified parachor model, which has been partially verified with the obtained experimental surface composition data (see Figure b). However, the calculated deviations by our model for the typical examples of Type A and Type D were relatively large, especially for Type D the model cannot capture a right trend of experimental surface tensions with the bulk liquid composition.…”

Section: Case Studiesmentioning

confidence: 68%

“…As summarized by Tjahjono and Garland, there are generally four different types of surface tension distribution with bulk liquid composition for binary mixtures and they are organic aqueous solution with a highly nonlinear (Type A), organic–organic mixtures with markedly negative deviation from ideality (Type B), ones having slight negative deviation or close to ideal behavior (Type C) and mixtures with a minima (Type D). The typical examples of the four different types of surface tension and surface composition distributions are given in Figure , in which the symbols were the experimental data or the calculated results with literature method and the solid lines were calculated using our model with one adjustable parameter as shown in Table S1.…”

Section: Case Studiesmentioning

confidence: 99%

Calculation of surface tensions for liquid mixtures using the SWCF‐VR EOS and Butler‐type method

Peng

et al. 2019

AIChE Journal

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A generalized surface tension model for various types of liquid mixtures by coupling the equation of state for square-well chain fluids with variable ranges and Butler type method was presented. Transferable molecular parameters fitted from experimental pVT of pure fluids were used. The reliability of this model were tested with liquid mixtures including 87 conventional fluid mixtures, 20 aqueous alcohol-amine solutions, 12 ionic liquid solutions, 7 polymer solutions, and 4 liquid alloys. The overall average absolute deviations in correlations with one parameter for all binary mixtures, in predictions for all conventional binary mixtures except aqueous solutions and for all ternary mixtures are 1.94%, 1.82%, and 2.69%, respectively. The potential application of the model in simultaneously describing the phase equilibrium and surface tensions was partially verified. The results demonstrate that this model has an overall robustness and reliability in calculations of surface tensions for various liquid mixtures. K E Y W O R D S Butler equation, equation of state, liquid mixture, surface tension, SWCF-VR 1 | INTRODUCTION The surface tensions of liquid mixtures greatly influence many industrial processes such as absorption, adsorption, distillation, liquid-liquid split, evaporation, filtration, and so on, where the desirable surface tensions are needed for efficient heat, mass, and momentum transfer across phase interface. Therefore, the accurate determination and adjustment of surface tensions are essential to the development of the above chemical processes. As such, a robust model for surface tensions plays a central role in the task for saving time, labor, and cost.So far, many efforts have been contributed to develop the surface tension models for pure compounds or mixtures based on empirical and/or theoretical methods.

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“…Later, the Macleod formula was modified by adding a new parameter, the parachor, which was obtained from the molecular structure so that the modified Macleod formula is called the parachor model . In the past decades, the parachor model has become one of the most commonly used methods for calculating the STs due to its fair performance and simple expression . Meanwhile, three major inherent limitations of the parachor model appeared thorough its wide and various applications: (a) the parachor is a temperature‐dependent parameter while its functional form with temperatures is unknown; (b) the empirical nature of the parachor makes it impossible to derive an analytical and accurate expression; (c) the percentage average absolute deviations (AAD%) in calculated STs increase as the molecular structures of the target components become complex .…”

Section: Introductionmentioning

confidence: 99%

Semi‐analytical nanoscale‐extended surface tension correlation

2019

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Surface tensions (STs) are of critical importance to numerous natural phenomena and practical applications while most existing ST correlations are in the empirical formulations and limited to the bulk phase. In this study, a new semi-analytical correlation based on the perturbation theory from the statistical thermodynamics is initially developed to calculate the STs of the various components in bulk and nanoconfined pores. The newly developed ST correlation is validated to be accurate and generalized in bulk and nanoconfined pores in comparison with the experimentally measured results at a wide range of temperatures. Furthermore, three important patterns with respect to the STs are determined: first, the STs are found to be reduced with the temperature increase but increase when the components become heavier in both bulk and nanoconfined pores; second, the STs of the mixtures tend to be more sensitive to the feed ratios at higher temperatures; last but not least, the nanoscale STs of the pure components are slightly lower than the bulk results at the same conditions.

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A new modified parachor model for predicting surface compositions of binary liquid mixtures. On the importance of surface volume representation

Cited by 28 publications

References 53 publications

New Thermodynamics for Evaluating the Surface‐phase Enrichment in the Lower Surface Tension Component

New Thermodynamics for Evaluating the Surface‐phase Enrichment in the Lower Surface Tension Component

Calculation of surface tensions for liquid mixtures using the SWCF‐VR EOS and Butler‐type method

Semi‐analytical nanoscale‐extended surface tension correlation

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