Analysis of some reaction pathways active during cyclopentadiene pyrolysis. - Abstract - Europe PMC
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Carlo Cavallotti
Daniela Polino
Alessio Frassoldati
Eliseo Ranzi
Politecnico di Milano
Dipartimento di Chimica, Materiali e Ingegneria chimica &G. Natta&, Politecnico di Milano, Italy. carlo.cavallotti@polimi.it
Journal Article
10.1021/jp212151p
The cyclopentadienyl radical (cC(5)H(5)) is among the most stable radical species that can be generated during the combustion and pyrolysis of hydrocarbons and it is generally agreed that its contribution to the gas phase reactivity is significant. In this study the kinetics of one key cC(5)H(5) reaction channel, namely the reaction between cC(5)H(5) and cyclopentadiene (cC(5)H(6)), was investigated using ab initio calculations and RRKM/Master Equation theory. It was found that most of the excited C(5)H(5)_C(5)H(6) adducts formed by the addition of cC(5)H(5) to cC(5)H(6) decompose back to reactants and that the major reaction products are, in order of importance, indene, vinylfulvene (a most probable styrene precursor), phenylbutadiene, and benzene. The preferred reaction pathway of the C(5)H(5)_C(5)H(6) adduct is started by the migration of the tertiary hydrogen of the C(5)H(5) ring to a vicinal carbon and followed by the &-opening of the C(5)H(6) ring, which is the rate determining step. Successive molecular rearrangements lead to decomposition to the four possible products. The kinetic constants for the four reaction channels, calculated at atmospheric pressure and interpolated in cm(3) mol(-1) s(-1) between 900 and 2000 K, are k(indene) = 10(25.197)T(-3.935)&exp(-11630/T(K)), k(vinylfulvene) = 10(65.077)T(-14.20)&exp(-37567/T(K)), k(benzene) = 10(29.172)T(-4.515)&exp(-20570/T(K)), and k(phenylbutadiene) = 10(16.743)T(-1.407)&exp(-11804/T(K)). The predictive capability of the reaction set so determined was tested through the simulations of recent cC(5)H(6) pyrolysis and combustion experiments using a detailed kinetic mechanism. A quantitative agreement with experimental data was obtained by assuming that vinylfulvene converts rapidly to stryrene, increasing its reaction channel by a factor of 2, and assuming that phenylbutadiene rapidly decomposes with equal probability to styrene and benzene.
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CitePeer Related ArticlesComputing the Tutte Polynomial in Vertex-Exponential Time
2008 Article
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FOCS '08 Proceedings of the 2008 49th Annual IEEE Symposium on Foundations of Computer Science
October 25 - 28, 2008
IEEE Computer Society Washington, DC, USA
ISBN: 978-0-
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Save to BinderPI S and PI Z alpha-1 antitrypsin deficiency worldwide. A review of existing genetic... - Abstract - Europe PMC
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F J de Serres
E Fernández-Bustillo
Center for the Evaluation of Risks to Human Reproduction, Environmental Toxicology Program, National Institute of Environmental Health Sciences, Research Triangle Park, NC , USA.
[):184-208]
Journal Article, Review
AAT deficiency is not a rare disease, but one of the most common congenital disorders increasing susceptibility of deficiency individuals to both lung and liver disease as well as other several adverse health effects. Therefore, information on accurate estimates of the magnitude of alpha-1 antitrypsin deficiency in any given country is critical for the development of screening programs for detection, diagnosis, and treatment of those individuals and/or families at risk.Genetic epidemiological studies for alpha-1 antitrypsin deficiency made by others have been used to determine the percentages and estimates of the numbers in each of the five phenotypic classes (PI MS, PI MZ, PI SS, PI SZ, and PI ZZ) of the most common deficiency alleles: PI S and PI Z in each of 69 countries worldwide and also when grouped into 13 major geographic regions.Our studies have demonstrated striking differences between these estimates when comparisons were made in numeric tables, maps and figures.Our studies demonstrated striking differences in the prevalences of both the PIS and PIZ alleles among these 69 countries and the numbers at risk for AAT Deficiency in a given country in specific geographic regions. Data on the prevalence of the two major deficiency alleles as well as the numbers in those phenotypic classes known to be at risk for AAT Deficiency is considered critical for the identification of individuals at risk for adverse health effects associated with AAT Deficiency as well as the treatment and management of those individuals identified in a given country.
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