Interfacial tensions of industrial fluids from a molecular‐based square gradient theory

Garrido, José Matías; Mejı́a, Andrés; Piñeiro, Manuel M.; Blas, Felipe J.; Müller, Erich A.

doi:10.1002/aic.15190

Cited by 69 publications

(68 citation statements)

References 116 publications

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“…The SAFT-γ Mie force field and the corresponding equation of state have been incorporated through the use of a density gradient theory to predict the interfacial tensions of fluids analytically [20]. This method, despite being amongst the most accurate correlations available, is essentially based on an equation of state and not on actual molecular modelling; thus it was not deemed to fall within the remit of the challenge and is not discussed further.…”

Section: Generalitiesmentioning

confidence: 99%

“…Preliminary runs of the mixture system demonstrated that this was indeed the case and an appreciable adsorption of toluene at the interface was to be expected (see next section). We employed the SAFT equation of state coupled to square gradient theory [20] to obtain an estimate of this enhancement and to backtrace the required global compositions for these systems. A simplification may be made if one assumes that the organic composition in the aqueous phase is negligible.…”

Section: Molecular Simulation Detailsmentioning

confidence: 99%

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Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field

Herdes

Ervik

Mejı́a

et al. 2018

Fluid Phase Equilibria

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This work is framed within the Ninth Industrial Fluid Properties Simulation Challenge, with the aim of assessing the capability of molecular simulation methods and force fields to accurately predict the interfacial tension of oil + water mixtures at high temperatures and pressures. The challenge focused on predicting the liquid-liquid interfacial tension of binary mixtures of dodecane + water, toluene + water and a 50:50 (wt%) mixture of dodecane:toluene + water at 1.825 MPa (250 psig) and temperatures from 110 to 170 °C. In our entry for the challenge, we employed coarse-grained intermolecular models parametrized via a top-down technique in which an accurate equation of state is used to link experimentally observed macroscopic properties of fluids with the force-field parameters. The state-of-the-art version of the statistical associating fluid theory (SAFT) for potentials of variable range as reformulated in terms of the Mie potential is employed here. Interfacial tensions are calculated through a direct method, where an elongated simulation cell is sampled through molecular dynamics in the isobaric-isothermal constant area ensemble (NP zz AT). The coarse-grained nature of the force field allows for the accelerated calculation of relatively large systems. The binary interaction parameters that describe the crossinteractions have been obtained in previous works by fitting to interfacial tensions of the constituent binaries at lower pressures and temperatures; these are taken as constant for all conditions and mixtures studied. After disclosure of the challenge results, we observe that the interfacial properties of the mixtures are described with an error of less than 5 mN/m over the whole range of conditions, demonstrating the accuracy and transferability of the top-down SAFT-γ Mie force field approach.

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Section: Generalitiesmentioning

confidence: 99%

Section: Molecular Simulation Detailsmentioning

confidence: 99%

Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field

Herdes

Ervik

Mejı́a

et al. 2018

Fluid Phase Equilibria

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“…Eine einfache Korrektur der CNT, etwa alleine durch Annahme einer größenabhängigen Oberflächenspannung, genügt daher nicht , . Vorhersagen sind in Verbindung mit der Dichtegradiententheorie , und der PC‐SAFT‐Zustandsgleichung , möglich, wenn der kinetische Beitrag zur Nukleationsrate an die Ergebnisse der vorliegenden MD‐Simulationen angepasst wird , . Aus dieser Verbindung von Dichtegradiententheorie, molekularer Zustandsgleichung und molekularer Simulation konnte in SkaSim eine hybride Nukleationstheorie als neuartiger theoretischer Ansatz entwickelt werden .…”

Section: Massiv‐parallele Molekulardynamik‐simulation Der Gasblasenbiunclassified

SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry

Vrabec

Bernreuther

Bungartz

et al. 2018

Chemie Ingenieur Technik

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Der vorliegende Übersichtsartikel berichtet über Fortschritte in der molekularen Modellierung und Simulation mittels massiv‐paralleler Hoch‐ und Höchstleistungsrechner (HPC). Im SkaSim‐Projekt arbeiteten dazu Partner aus der HPC‐Community mit Anwendern aus Wissenschaft und Industrie zusammen. Ziel dabei war es mittels HPC‐Methoden die Vorhersage von thermodynamischen Stoffdaten in Bezug auf Effizienz, Qualität und Zuverlässigkeit weiter zu optimieren. In diesem Zusammenhang wurden verschiedene Themen bearbeitet: Atomistische Simulation der homogenen Gasblasenbildung, Oberflächenspannung klassischer Fluide und ionischer Flüssigkeiten, multikriterielle Optimierung molekularer Modelle, Weiterentwicklung der Simulationscodes ls1 mardyn und ms2, atomistische Simulation von Gastrennprozessen, molekulare Membran‐Strukturgeneratoren, Transportwiderstände und gemischtypenspezifische Bewertung prädiktiver Stoffdatenmodelle.

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“…A number of papers dedicated to development the predicting methods for the surface tension of pure liquids and their mixtures [7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] have been published from the middle of the last century to the presents. These methods can be divided into two types: empirical correlations and methods based on thermodynamic approaches.…”

Section: Introductionmentioning

confidence: 99%

“…As can we see from short review, the major number of studies on predicting the surface tension considered pure liquids. There is some progress in predicting the surface tension of various mixtures using the thermodynamic approach [11,20,21]. There are some studies dedicated predicting the surface tension of mixtures refrigerants and solutions of refrigerant in compressor oil [5,7,22,23], that we are interested in.…”

Section: Introductionmentioning

confidence: 99%

The relationship between the surface tension and the saturated vapor pressure of model nanofluids

Khliyeva

Ivchenko

Khanchych

et al. 2019

RET

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Information on surface tension is necessary for modeling boiling processes in nanofluids. It was shown that the problem of predicting the surface tension of complex thermodynamic systems, such as nanofluids, remains outstanding. It should be noted that the surface tension of liquids and the saturated vapor pressure are due to a specific intermolecular interaction in the region of spatial heterogeneity of the substance (surface layer). Moreover, the compositions of the surface layer of nanofluid and its liquid phase are not equal. The presence of nanoparticles in the base fluid affects the composition of the surface layer of liquids. However, there are no methods for determining the composition of the surface layer of nanofluids and this fact complicates establishing the dependence of the surface tension on the state parameters of nanofluids. It should be mentioned that the number of possible methodological errors in measurements of the saturated vapor pressure of nanofluids is significantly lower than for the surface tension measurements. Therefore, in the development of models for predicting the surface tension, scientific and practical interest has establishing the relationship between the surface tension and the saturated vapor pressure of nanofluids. In the presented work, we consider the nanofluids of isopropanol/Al 2 O 3 nanoparticles and o-xylene/fullerenes C 60 . Saturated vapor pressure and surface tension of nanofluids of isopropanol/Al 2 O 3 nanoparticles have been studied in the temperature range 293 -363 K and concentrations of Al 2 O 3 nanoparticles 0-8.71 g/kg. Measurement of saturated vapor pressure and surface tension of nanofluids of o-xylene/fullerenes C 60 have been performed in the temperature range 283 -348 K and the concentration of C 60 0-7.5 g/kg. It is shown that additives of Al 2 O 3 nanoparticles and fullerenes C 60 lead to a decrease in the surface tension and increase in the saturated vapor pressure. It is shown that there is a universal dependence between the reduced surface tension and saturated vapor pressure for the researched nanofluids.

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Interfacial tensions of industrial fluids from a molecular‐based square gradient theory

Cited by 69 publications

References 116 publications

Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field

Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field

SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry

The relationship between the surface tension and the saturated vapor pressure of model nanofluids

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