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Rule-Based Generation of Thermochemical Routes to Biomass Conversion / Srinivas Rangarajan in Industrial & engineering chemistry research, Vol. 49 N° 21 (Novembre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 21 (Novembre 2010) . - pp. 10459–10470 Titre : Rule-Based Generation of Thermochemical Routes to Biomass Conversion Type de document : texte imprimé Auteurs : Srinivas Rangarajan, Auteur ; Aditya Bhan, Auteur ; Prodromos Daoutidis, Auteur Année de publication : 2011 Article en page(s) : pp. 10459–10470 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Thermochemical  Biomass Résumé : Biomass conversion to fuels and chemicals involves a multitude of oxygen-containing compounds and thermochemical reaction routes. A detailed elucidation of the process chemistry is, thus, a key step in understanding the reaction mechanisms and designing chemical processes in a biorefinery. In this paper, a computational tool, called Rule Input Network Generator (RING), is presented as a platform for modeling diverse homogeneous and heterogeneous chemistries in biomass conversion and automatically generating the underlying complex reaction networks. RING accepts a set of reaction rules and initial reactants as inputs and exhaustively generates the reactions of the system. The reaction center of an elementary step is represented by a SMARTS-like string and identified as a submolecular pattern in a reactant molecular graph using a pattern-matching algorithm. The reaction events are subsequently modeled as a graph transformation system. The generality of this framework was substantiated by the successful application of RING in reproducing the reaction mechanisms of different biomass conversion systems, such as acid-catalyzed dehydration of fructose, base-catalyzed esterification of triglycerides, and gas phase pyrolysis of fatty esters. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100546t [article] Rule-Based Generation of Thermochemical Routes to Biomass Conversion [texte imprimé] / Srinivas Rangarajan, Auteur ; Aditya Bhan, Auteur ; Prodromos Daoutidis, Auteur . - 2011 . - pp. 10459–10470. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 21 (Novembre 2010) . - pp. 10459–10470 Mots-clés : Thermochemical  Biomass Résumé : Biomass conversion to fuels and chemicals involves a multitude of oxygen-containing compounds and thermochemical reaction routes. A detailed elucidation of the process chemistry is, thus, a key step in understanding the reaction mechanisms and designing chemical processes in a biorefinery. In this paper, a computational tool, called Rule Input Network Generator (RING), is presented as a platform for modeling diverse homogeneous and heterogeneous chemistries in biomass conversion and automatically generating the underlying complex reaction networks. RING accepts a set of reaction rules and initial reactants as inputs and exhaustively generates the reactions of the system. The reaction center of an elementary step is represented by a SMARTS-like string and identified as a submolecular pattern in a reactant molecular graph using a pattern-matching algorithm. The reaction events are subsequently modeled as a graph transformation system. The generality of this framework was substantiated by the successful application of RING in reproducing the reaction mechanisms of different biomass conversion systems, such as acid-catalyzed dehydration of fructose, base-catalyzed esterification of triglycerides, and gas phase pyrolysis of fatty esters. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100546t