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Group - contribution method for the molecular parameters of the PC - SAFT equation of state taking into account the proximity effect. application to nonassociated compounds / Javier Vijande in Industrial & engineering chemistry research, Vol. 49 N° 19 (Octobre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 19 (Octobre 2010) . - pp. 9394–9406 Titre : Group - contribution method for the molecular parameters of the PC - SAFT equation of state taking into account the proximity effect. application to nonassociated compounds Type de document : texte imprimé Auteurs : Javier Vijande, Auteur ; Manuel M. Pineiro, Auteur ; Jose L. Legido, Auteur Année de publication : 2010 Article en page(s) : pp. 9394–9406 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Molecular  parameters Résumé : A new group-contribution method to obtain the PC-SAFT molecular parameters of nonassociated compounds (linear alkanes, branched alkanes, linear monoethers, and esters) is developed on the basis of their regular trends against molecular mass. The method takes into account the proximity effect among all functional groups of a molecule in order to describe the deviations of shorter chain molecular parameters from the regular trend observed for the larger chain ones. The group-contribution scheme considers the molecular parameters as a linear combination of reference functional-group parameters and their mutual perturbations, which are responsible for the deviations from the reference ones. Both types of parameters (the reference functional-group parameters and the mutual perturbations) are optimized to the available molecular parameters published in the literature and obtained by direct fitting from experimental data of saturation pressures and saturated liquid densities. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie1002813 [article] Group - contribution method for the molecular parameters of the PC - SAFT equation of state taking into account the proximity effect. application to nonassociated compounds [texte imprimé] / Javier Vijande, Auteur ; Manuel M. Pineiro, Auteur ; Jose L. Legido, Auteur . - 2010 . - pp. 9394–9406. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 19 (Octobre 2010) . - pp. 9394–9406 Mots-clés : Molecular  parameters Résumé : A new group-contribution method to obtain the PC-SAFT molecular parameters of nonassociated compounds (linear alkanes, branched alkanes, linear monoethers, and esters) is developed on the basis of their regular trends against molecular mass. The method takes into account the proximity effect among all functional groups of a molecule in order to describe the deviations of shorter chain molecular parameters from the regular trend observed for the larger chain ones. The group-contribution scheme considers the molecular parameters as a linear combination of reference functional-group parameters and their mutual perturbations, which are responsible for the deviations from the reference ones. Both types of parameters (the reference functional-group parameters and the mutual perturbations) are optimized to the available molecular parameters published in the literature and obtained by direct fitting from experimental data of saturation pressures and saturated liquid densities. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie1002813