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dc.contributor.authorMartínez Ruiz, Francisco José, Físico
dc.contributor.authorMoreno-Ventas Bravo, Ignacio 
dc.contributor.authorJiménez Blas, Felipe
dc.identifier.citationMartínez Ruiz, F.J., Moreno-Ventas Bravo, I., Jiménez Blas, F.: "Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture". Journal of Chemical Physics. 143, 104706 (2015). Vol. 143, 104706 (2015). DOI 10/10.1063/1.4930276en_US
dc.description.abstractWe determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ11 = σ22, with the same dispersive energy between like species, ϵ11 = ϵ22, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Jane˘cek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (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 rc 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 Irving- Kirkwood 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 rc 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 coexistenceen_US
dc.description.sponsorshipThe authors would like to acknowledge helpful discussions with J. M. Garrido, J. M. Miguez, M. M. Pineiro, and E. de Miguel. This work was supported by Ministerio de Economia y Competitividad through Grant No. FIS2013-46920-C2-1-P (confinanced with EU Feder funds). Further financial support from Junta de Andalucia and Universidad de Huelva is also acknowledged.
dc.publisherAmerican Institute of Physicsen_US
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.titleLiquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixtureen_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/Ministerio de Economia y Competitividad [FIS2013-46920-C2-1-P]

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