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dc.contributor.authordos Ramos, María Carolina
dc.contributor.authorVillegas Páez, Ana
dc.contributor.authorMartínez Piñeiro, Manuel
dc.contributor.authorJiménez Blas, Felipe
dc.identifier.citationdos Ramos, M. C., Villegas Páez, A., Piñeiro, M. M., Blas, F. J.: "An Examination of the Excess Thermodynamic Properties of Flexible Molecules from a Molecular Modelling Perspective", Fluid Phase Equilibria Vol. 276, págs. 116-126, (2009). DOI: 10.1016/j.fluid.2008.09.025es_ES
dc.description.abstractExcess thermodynamic properties provide fundamental information on the intermolecular interactions in multicomponent fluid mixtures. However, very often only phase equilibria is used to test the accuracy of any theory or molecular model describing the solution thermodynamic behaviour. Although this approach is valid and often sufficient, some situations require stronger tests to determine whether a model and/or theory can provide a realistic description of a particular system. Excess properties estimation is a valuable test for this purpose because excess properties are very sensitive to the molecular model details. The goal of this work is to show how simple models, with a reduced number of molecular parameters, are able to predict accurately excess thermodynamic properties. We concentrate on binary mixtures formed by different models of flexible molecules. In particular, we focus on two general models: the fully-flexible tangentially bonded Lennard–Jones chains model described with the SAFT VR [J. Chem. Phys. 106 (1997) 4168] approach, and the united-atom model combined with Monte Carlo simulation, in both cases applied to the description of short chain alkane mixtures (from methane to propane). While the first model does not consider intramolecular interactions and the bond length equals the monomer size, the second one incorporates a more realistic description. Although the molecular models are relatively simple, they are able to describe most of the microscopic features of real chainlike molecules. The predictions obtained from SAFT-VR and simulation are compared with available experimental data, and the agreement is good for a wide range of thermodynamic conditions. In addition to the vapour–liquid equilibria, both theory and simulation are able to characterize the most relevant features of two important excess thermodynamic properties, excess volume and enthalpy.es_ES
dc.description.sponsorshipWe acknowledge financial support from project number FIS2011-13119-E, Red de Simulación Molecular (RdSiMol) of Sub- programa de Acciones Complementaria del Ministerio de Ciencia e Innovación. FJB acknowledges financial support from project number FIS2010-14866, and MMP from project FIS2012-33621 (this one co-financed with EU FEDER funds), both from of the Spanish Ministerio, Dirección de Ciencia e Innovación. Additional support from Universidad de Huelva and Junta de Andalucía is also acknowledged. MMP also acknowledges CESGA (, Santiago de Compostela, Spain) for providing access to computing facilities.es_ES
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.subject.otherExcess propertieses_ES
dc.subject.otherExcess volumees_ES
dc.subject.otherExcess enthalpyes_ES
dc.subject.otherVapor-liquid phase equilibriaes_ES
dc.titleAn Examination of the Excess Thermodynamic Properties of Flexible Molecules from a Molecular Modelling Perspectivees_ES

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