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dc.contributor.authorJiménez Blas, Felipe 
dc.contributor.authorMoreno-Ventas Bravo, Ignacio 
dc.contributor.authorAlgaba Fernández, Jesús 
dc.contributor.authorMartínez Ruiz, Francisco José, Físico
dc.contributor.authorMacDowell, Luis G.
dc.identifier.citationJiménez Blas, F., Moreno-Ventas Bravo, I., Algaba Fernández, J., Martínez Ruiz, F.J., MacDowell, L.: "Effect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties". Journal of Chemical Physics. Vol. 140, n. 11, (2014). DOI: 10.1063/1.4868100en_US
dc.identifier.issn1089-7690 (electrónico)
dc.description.abstractWe have determined the interfacial properties of short fully flexible chains formed from tangentially bonded Lennard-Jones monomeric units from direct simulation of the vapor-liquid interface. The results obtained are compared with those corresponding to rigid-linear chains formed from the same chain length, previously determined in the literature [F. J. Blas, A. I. M.-V. Bravo, J. M. Míguez, M. M. Piñeiro, and L. G. MacDowell, J. Chem. Phys. 137, 084706 (2012)]. The full long-range tails of the potential are accounted for by means of an improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 129, 6264 (2006)] proposed recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2008)] valid for spherical as well as for rigid and flexible molecular systems. Three different model systems comprising of 3, 5, and 6 monomers per molecule are considered. The simulations are performed in the canonical ensemble, and the vapor-liquid interfacial tension is evaluated using the test-area method. In addition to the surface tension, we also obtained density profiles, coexistence densities, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the chain length and rigidity on these properties. According to our results, the main effect of increasing the chain length (at fixed temperature) is to sharpen the vapor-liquid interface and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness decreases and the surface tension increases as the molecular chains get longer. Comparison between predictions for fully flexible and rigid-linear chains, formed by the same number of monomeric units, indicates that the main effects of increasing the flexibility, i.e., passing from a rigid-linear to a fully flexible chain, are: (a) to decrease the difference between the liquid and vapor densities; (b) to decrease the critical temperature and to increase the critical density; (c) to smooth the density profiles along the interfacial region; (d) to increase the interfacial thickness; and (e) to decrease the vapor-liquid surface tension.en_US
dc.description.sponsorshipThe authors would like to acknowledge helpful discussions with C. Vega, A. Galindo, J. M. Miguez, and M. M. Pineiro. This work was supported by Ministerio de Ciencia e Innovacion (MICINN, Spain) through Grant Nos. FIS2011-13119-E, FIS2010-14866 (F. J. B. and F. J. M. R.), and FIS2010-22047-C05-05 (L. G. M. D.). Further financial support from Proyecto de Excelencia from Junta de Andalucia (Grant No. P07-FQM02884), Comunidad Autonoma de Madrid (Grant No. MODELICO- P2009/EPS-1691), and Universidad de Huelva is also acknowledged.
dc.publisherAIP Publishingen_US
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.titleEffect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial propertiesen_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/Ministerio de Ciencia e Innovacion (MICINN, Spain) [FIS2011-13119-E, FIS2010-14866, FIS2010-22047-C05-05]en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/Proyecto de Excelencia from Junta de Andalucia [P07-FQM02884]

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