Determination of interfacial tension of binary mixtures from perturbative approaches

Martínez-Ruiz, F. J.; Blas, Felipe J.

doi:10.1080/00268976.2014.1001807

Cited by 5 publications

(11 citation statements)

References 57 publications

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“…So, we choose r c = (κ + 2.0)σ 0 for prolate molecules, while for oblates we will consider a fixed value r c = 3σ 0 . Nevertheless, long-range corrections have been shown to be important for the evaluation of the surface tensions in Lennard-Jones-based systems [44][45][46].…”

Section: Simulation Detailsmentioning

confidence: 99%

Computer simulation study of the nematic–vapour interface in the Gay–Berne model

Rull

Romero-Enrique

2017

Molecular Physics

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We present computer simulations of the vapour-nematic interface of the GayBerne model. We considered situations which correspond to either prolate or oblate molecules. We determine the anchoring of the nematic phase and correlate it with the intermolecular potential parameters. On the other hand, we evaluate the surface tension associated to this interface. We find a corresponding states law for the surface tension dependence on the temperature, valid for both prolate and oblate molecules.

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Section: Simulation Detailsmentioning

confidence: 99%

Computer simulation study of the nematic–vapour interface in the Gay–Berne model

Rull

Romero-Enrique

2017

Molecular Physics

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“…Whereas the initial setup for simulations of vapour-liquid interfaces for pure systems is relatively easy, the initial configuration of a vapourliquid or liquid-liquid interface involving a binary mixture is a delicate issue. To obtain the initial interfacial simulations boxes at different pressures, we follow the approach used in our previous paper 35 and use first the well-known soft-statistical associating fluid theory (SAFT) approach, based on Wertheim's thermodynamic perturbation theory, [45][46][47][48] and developed by Blas and Vega,55,56 to calculate the complete phase diagram of this symmetrical mixture. The soft-SAFT approach and the different versions of this successful theoretical framework for predicting the phase behavior of complex mixtures, are well-known equations of state based on a molecular theory and have been explained and applied extensively during the last 25 yr.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

“…15 These methods are becoming very popular and are being used routinely to determine the vapour-liquid (VL) interfacial properties of different potential model fluids. 7,[16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35] As mentioned previously, one of the major difficulties encountered in the simulation of inhomogeneous systems by molecular simulation is the truncation of the intermolecular potential. Although for homogeneous systems this issue is easily solved by including the well-known homogeneous LRC, 36,37 the situation is much more complicated in the case of fluid-fluid interfaces, and in general, in inhomogeneous systems.…”

Section: Introductionmentioning

confidence: 99%

“…Fortunately, this problem seems to be solved satisfactorily recently in cases in which the system exhibits planar symmetry. Different authors have contributed to the establishment of appropriate and standard inhomogeneous LRC, including Blokhius, 38 Mecke, 39, 40 Daoulas, 41 Guo and Lu, 42 and finally, Janecek,6,43 and the recent improved methods proposed by MacDowell and Blas, 7 de Gregorio et al, 33 and Martínez-Ruiz et al 34,35 Despite the great number of studies carried out during the last 10 years for determining the interfacial tension and pressure tensor from Monte Carlo and molecular dynamics methodologies, most of them have focused on using the mechanical or virial route for determining these properties. Little work, however, has been developed to determine the interfacial properties, and particularly the surface tension and pressure tensor, from perturbative and thermodynamic methods for binary mixtures involving liquid-liquid (LL) separation.…”

Section: Introductionmentioning

confidence: 99%

“…In addition to that, we also analyze the effect of the cut-off distance on other thermodynamics properties, such as coexistence density and pressure-composition projection of the phase diagram. The second objective is to check the accuracy of the improved versions of the inhomogeneous LRC of Janecek 6 recently proposed by MacDowell and Blas 7 for the intermolecular energy and Martínez-Ruiz et al 34,35 for the microscopic components of the pressure tensor. In order to check the effectiveness of these methods in the case of a mixture that exhibits liquid-liquid phase separation, we also determine the interfacial tension and the components of the pressure tensor using two different perturbative methods, the TA technique and the VP methodology.…”

Section: Introductionmentioning

confidence: 99%

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Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

Martínez-Ruiz

Bravo

Blas

2015

The Journal of Chemical Physics

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Articles you may be interested in (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r c and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the IrvingKirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r c is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related with a desorption of the molecules at the interface, a direct consequence of a combination of the weak dispersive interactions between unlike species of the symmetrical binary mixture, and the presence of an interfacial region separating the two immiscible liquid phases in coexistence. C 2015 AIP Publishing LLC.[http://dx

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Phase Equilibria and Interfacial Properties of the Tetrahydrofuran + Methane Binary Mixture from Experiment and Computer Simulation

et al. 2019

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We have determined the pressure-density diagram and the surface tension of the tetrahydrofuran + methane (THF + CH4) binary mixture from experiments at 300.15 and 370.15 K and over the pressure range of 0.1–20 MPa. In addition to this, we have also obtained the phase equilibria and interfacial properties of the system from a molecular dynamics computer simulation. THF is modeled as a rigid and planar approximated TraPPE-UA model proposed by us in a previous work [GarridoJ. M. Garrido, J. M. J. Chem. Phys.2016144144702144711]. This model has been used recently to determine the vapor–liquid interfacial properties of the THF + carbon dioxide binary mixture [AlgabaJ. Algaba, J. J. Chem. Phys. C2018, 1221614216153] with high accuracy. The simulations are performed using the direct coexistence technique in the molecular dynamics NVT canonical ensemble. We have determined density profiles, pressure-composition, pressure-density, and surface tension. The last property is calculated using the virial definition of the pressure tensor. Predictions of the phase equilibria are in good agreement with experiments. Predictions for surface tension obtained from simulations have also been compared with the experimental results, the agreement being excellent in all cases. The surface relative Gibbs adsorption of the species along the interfacial region is reported; methane is adsorbed along the interfacial region, whereas tetrahydrofuran does not exhibit any special adsorption activity. The adsorption of methane increases with pressure and decreases with temperature.

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Determination of interfacial tension of binary mixtures from perturbative approaches

Cited by 5 publications

References 57 publications

Computer simulation study of the nematic–vapour interface in the Gay–Berne model

Computer simulation study of the nematic–vapour interface in the Gay–Berne model

Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

Phase Equilibria and Interfacial Properties of the Tetrahydrofuran + Methane Binary Mixture from Experiment and Computer Simulation

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