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An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis

Bioalcohols are a promising family of biofuels. Among them, 1-butanol has a strong potential as a substitute for petrol. In this manuscript, we report on a theoretical and experimental characterization of 1-butanol thermal decomposition, a very important process in the 1-butanol combustion at high t...

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Autores principales: Rosi, Marzio, Skouteris, Dimitris, Balucani, Nadia, Nappi, Caterina, Faginas Lago, Noelia, Pacifici, Leonardo, Falcinelli, Stefano, Stranges, Domenico
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6527765/
https://www.ncbi.nlm.nih.gov/pubmed/31139618
http://dx.doi.org/10.3389/fchem.2019.00326
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author Rosi, Marzio
Skouteris, Dimitris
Balucani, Nadia
Nappi, Caterina
Faginas Lago, Noelia
Pacifici, Leonardo
Falcinelli, Stefano
Stranges, Domenico
author_facet Rosi, Marzio
Skouteris, Dimitris
Balucani, Nadia
Nappi, Caterina
Faginas Lago, Noelia
Pacifici, Leonardo
Falcinelli, Stefano
Stranges, Domenico
author_sort Rosi, Marzio
collection PubMed
description Bioalcohols are a promising family of biofuels. Among them, 1-butanol has a strong potential as a substitute for petrol. In this manuscript, we report on a theoretical and experimental characterization of 1-butanol thermal decomposition, a very important process in the 1-butanol combustion at high temperatures. Advantage has been taken of a flash pyrolysis experimental set-up with mass spectrometric detection, in which the brief residence time of the pyrolyzing mixture inside a short, resistively heated SiC tube allows the identification of the primary products of the decomposing species, limiting secondary processes. Dedicated electronic structure calculations of the relevant potential energy surface have also been performed and RRKM estimates of the rate coefficients and product branching ratios up to 2,000 K are provided. Both electronic structure and RRKM calculations are in line with previous determinations. According to the present study, the H(2)O elimination channel leading to 1-butene is more important than previously believed. In addition to that, we provide experimental evidence that butanal formation by H(2) elimination is not a primary decomposition route. Finally, we have experimental evidence of a small yield of the CH(3) elimination channel.
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spelling pubmed-65277652019-05-28 An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis Rosi, Marzio Skouteris, Dimitris Balucani, Nadia Nappi, Caterina Faginas Lago, Noelia Pacifici, Leonardo Falcinelli, Stefano Stranges, Domenico Front Chem Chemistry Bioalcohols are a promising family of biofuels. Among them, 1-butanol has a strong potential as a substitute for petrol. In this manuscript, we report on a theoretical and experimental characterization of 1-butanol thermal decomposition, a very important process in the 1-butanol combustion at high temperatures. Advantage has been taken of a flash pyrolysis experimental set-up with mass spectrometric detection, in which the brief residence time of the pyrolyzing mixture inside a short, resistively heated SiC tube allows the identification of the primary products of the decomposing species, limiting secondary processes. Dedicated electronic structure calculations of the relevant potential energy surface have also been performed and RRKM estimates of the rate coefficients and product branching ratios up to 2,000 K are provided. Both electronic structure and RRKM calculations are in line with previous determinations. According to the present study, the H(2)O elimination channel leading to 1-butene is more important than previously believed. In addition to that, we provide experimental evidence that butanal formation by H(2) elimination is not a primary decomposition route. Finally, we have experimental evidence of a small yield of the CH(3) elimination channel. Frontiers Media S.A. 2019-05-14 /pmc/articles/PMC6527765/ /pubmed/31139618 http://dx.doi.org/10.3389/fchem.2019.00326 Text en Copyright © 2019 Rosi, Skouteris, Balucani, Nappi, Faginas Lago, Pacifici, Falcinelli and Stranges. http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Chemistry
Rosi, Marzio
Skouteris, Dimitris
Balucani, Nadia
Nappi, Caterina
Faginas Lago, Noelia
Pacifici, Leonardo
Falcinelli, Stefano
Stranges, Domenico
An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis
title An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis
title_full An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis
title_fullStr An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis
title_full_unstemmed An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis
title_short An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis
title_sort experimental and theoretical investigation of 1-butanol pyrolysis
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6527765/
https://www.ncbi.nlm.nih.gov/pubmed/31139618
http://dx.doi.org/10.3389/fchem.2019.00326
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