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Accurate high - temperature reaction networks for alternative fuels / Kevin M Van Geem 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. 10399-10420 Titre : Accurate high - temperature reaction networks for alternative fuels : Butanol isomers Type de document : texte imprimé Auteurs : Kevin M Van Geem, Auteur ; Steven P. Pyl, Auteur ; Guy B. Marin, Auteur Année de publication : 2011 Article en page(s) : pp. 10399-10420 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : High  temperature  Isomers Résumé : Oxygenated hydrocarbons, particularly alcohol compounds, are being studied extensively as alternatives and additives to conventional fuels due to their propensity of decreasing soot formation and improving the octane number of gasoline. However, oxygenated fuels also increase the production of toxic byproducts, such as formaldehyde. To gain a better understanding of the oxygenated functional group's influence on combustion properties-e.g., ignition delay at temperatures above the negative temperature coefficient regime, and the rate of benzene production, which is the common precursor to soot formation-a detailed pressure-dependent reaction network for n-butanol, sec-butanol, and tert-butanol consisting of 281 species and 3608 reactions is presented. The reaction network is validated against shock tube ignition delays and doped methane flame concentration profiles reported previously in the literature, in addition to newly acquired pyrolysis data. Good agreement between simulated and experimental data is achieved in all cases. Flux and sensitivity analyses for each set of experiments have been performed, and high-pressure-limit reaction rate coefficients for important pathways, e.g., the dehydration reactions of the butanol isomers, have been computed using statistical mechanics and quantum chemistry. The different alcohol decomposition pathways, i.e., the pathways from primary, secondary, and tertiary alcohols, are discussed. Furthermore, comparisons between ethanol and n-butanol, two primary alcohols, are presented, as they relate to ignition delay. ISSN : 0888-5885 En ligne : http://www.mendeley.com/research/accurate-hightemperature-reaction-networks-alte [...] [article] Accurate high - temperature reaction networks for alternative fuels : Butanol isomers [texte imprimé] / Kevin M Van Geem, Auteur ; Steven P. Pyl, Auteur ; Guy B. Marin, Auteur . - 2011 . - pp. 10399-10420. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 21 (Novembre 2010) . - pp. 10399-10420 Mots-clés : High  temperature  Isomers Résumé : Oxygenated hydrocarbons, particularly alcohol compounds, are being studied extensively as alternatives and additives to conventional fuels due to their propensity of decreasing soot formation and improving the octane number of gasoline. However, oxygenated fuels also increase the production of toxic byproducts, such as formaldehyde. To gain a better understanding of the oxygenated functional group's influence on combustion properties-e.g., ignition delay at temperatures above the negative temperature coefficient regime, and the rate of benzene production, which is the common precursor to soot formation-a detailed pressure-dependent reaction network for n-butanol, sec-butanol, and tert-butanol consisting of 281 species and 3608 reactions is presented. The reaction network is validated against shock tube ignition delays and doped methane flame concentration profiles reported previously in the literature, in addition to newly acquired pyrolysis data. Good agreement between simulated and experimental data is achieved in all cases. Flux and sensitivity analyses for each set of experiments have been performed, and high-pressure-limit reaction rate coefficients for important pathways, e.g., the dehydration reactions of the butanol isomers, have been computed using statistical mechanics and quantum chemistry. The different alcohol decomposition pathways, i.e., the pathways from primary, secondary, and tertiary alcohols, are discussed. Furthermore, comparisons between ethanol and n-butanol, two primary alcohols, are presented, as they relate to ignition delay. ISSN : 0888-5885 En ligne : http://www.mendeley.com/research/accurate-hightemperature-reaction-networks-alte [...]