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dc.contributor.authorJiménez Blas, Felipe 
dc.contributor.authorMacDowell, Luis G.
dc.contributor.authorMiguel Agustino, Enrique de 
dc.contributor.authorJackson, George
dc.identifier.citationJiménez Blas, F., MacDowell, L.G., Miguel Agustono, E., & Jackson, G. (2008). Vapor-liquid interfacial properties of fully flexible Lennard-Jones chains. The Journal of Chemical Physics, 129(14), 144703.
dc.identifier.issn1089-7690 (electrónico)
dc.description.abstractWe consider the computation of the interfacial properties of molecular chains from direct simulation of the vapor-liquid interface. The molecules are modeled as fully flexible chains formed from tangentially bonded monomers with truncated Lennard-Jones interactions. Four different model systems comprising of 4, 8, 12, and 16 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 and the wandering interface methods. In addition to the surface tension, we also obtain 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 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. The interfacial thickness and surface tension appear to exhibit an asymptotic limiting behavior for long chains. A similar behavior is also observed for the coexistence densities and critical properties. Our simulation results indicate that the asymptotic regime is reached for Lennard-Jones chains formed from eight monomer segments. We also include a preliminary study on the effect of the cutoff distance on the interfacial properties. Our results indicate that all of the properties exhibit a dependence with the distance at which the interactions are truncated, though the relative effect varies from one property to the other. The interfacial thickness and, more particularly, the interfacial tension are found to be strongly dependent on the particular choice of cutoff, whereas the density profiles and coexistence densities are, in general, less sensitive to the truncation.es_ES
dc.description.sponsorshipF.J.B. and E.dM. acknowledge financial support from the Spanish Direccion General de Investigacion (Project No. FIS2007-66079-CO2-02) and the Proyecto de Excelencia from Junta de Andalucia (Grant No. P07-FQM02884). Additional support from Universidad de Huelva and Junta de Andalucia is also acknowledged. L. G. M. would like to acknowledge financial support from Santander-UCM (Project No. PR34/07-15906), MEC (Grant No. FIS2007-66079-C0201), and CAM (Grant No. S-0505/ESP/000299). G.J. acknowledges financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the UK (Grant Nos. GR/N20317, GR/N03358, GR/N35991, GR/R09497, and EP/E016340), the Joint Research Equipment Initiative (JREI) (Grant No. GR/M94427), and the Royal Society-Wolfson Foundation for a refurbishment grant.es_ES
dc.publisherAIP Publishinges_ES
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.subject.otherVapor-liquid interfacees_ES
dc.titleVapor-liquid interfacial properties of fully flexible Lennard-Jones chainses_ES
dc.relation.projectIDinfo:eu-repo/grantAgreement/Spanish Direccion General de Investigacion [FIS2007-66079-CO2-02]es_ES
dc.relation.projectIDinfo:eu-repo/grantAgreement/Junta de Andalucia [P07-FQM02884]

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