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Graph- based method for the automated calculation of thermochemical properties of components and intermediate species in the hydroprocessing of light oil fractions / Ytalo O. Dávila G. in Industrial & engineering chemistry research, Vol. 50 N° 22 (Novembre 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 22 (Novembre 2011) . - pp. 12774–12783 Titre : Graph- based method for the automated calculation of thermochemical properties of components and intermediate species in the hydroprocessing of light oil fractions Type de document : texte imprimé Auteurs : Ytalo O. Dávila G., Auteur ; Jorge M. Martinis C., Auteur Année de publication : 2012 Article en page(s) : pp. 12774–12783 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Thermochemical  properties  Hydroprocessing Résumé : A method based on graph theory has been formulated to estimate some key thermochemical properties commonly utilized in modeling acid-catalyzed transformations of hydrocarbons at the elementary step level. Presently, modeling techniques for these transformations frequently convey the computer-aided generation of reaction networks involving a very large number of molecules and intermediate species such as carbenium ions. Although quantum mechanical calculations have been widely used to estimate thermodynamic properties of carbenium ions accurately, the current performance of such techniques is yet insufficient for very large sets of species. The proposed method handles this problem by simply analyzing the connectivity of the carbon atoms within a molecule, which is less demanding from a computational point of view. Thus, it is possible to obtain information on the contributions from different structural groups and their indistinguishability, making property estimation straightforward. This work presents a set of rules for calculating the symmetry numbers of hydrocarbons with up to 2 rings, and Benson-like structural contribution groups for estimating the enthalpy of carbenium ions. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101657v [article] Graph- based method for the automated calculation of thermochemical properties of components and intermediate species in the hydroprocessing of light oil fractions [texte imprimé] / Ytalo O. Dávila G., Auteur ; Jorge M. Martinis C., Auteur . - 2012 . - pp. 12774–12783. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 22 (Novembre 2011) . - pp. 12774–12783 Mots-clés : Thermochemical  properties  Hydroprocessing Résumé : A method based on graph theory has been formulated to estimate some key thermochemical properties commonly utilized in modeling acid-catalyzed transformations of hydrocarbons at the elementary step level. Presently, modeling techniques for these transformations frequently convey the computer-aided generation of reaction networks involving a very large number of molecules and intermediate species such as carbenium ions. Although quantum mechanical calculations have been widely used to estimate thermodynamic properties of carbenium ions accurately, the current performance of such techniques is yet insufficient for very large sets of species. The proposed method handles this problem by simply analyzing the connectivity of the carbon atoms within a molecule, which is less demanding from a computational point of view. Thus, it is possible to obtain information on the contributions from different structural groups and their indistinguishability, making property estimation straightforward. This work presents a set of rules for calculating the symmetry numbers of hydrocarbons with up to 2 rings, and Benson-like structural contribution groups for estimating the enthalpy of carbenium ions. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101657v