REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)

Detalhes bibliográficos
Autor(a) principal: Gonçalves,Rene F. B.
Data de Publicação: 2018
Outros Autores: Iha,Koshun, Rocco,José A. F. F.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000500507
Resumo: The combustion process of triethylaluminum is investigated by means of reactive molecular dynamics simulations using the ReaxFF force field. The behavior of the system in five different temperatures ranging from 2000-4000 K was evaluated. As a pyrophoric material, TEA reacts also with water, generating gaseous hydrogen, whose content increases with the system temperature. Rapid water formation and O2 depletion were observed and, using Arrhenius equation, the preexponential factor and activation energy were found to be 9.67E+09 s-1 and 1.242 kJ mol-1, respectively. The results obtained are in accordance to the expected for pyrophoric materials and the simulation in question can help elucidating and analyzing the complex reaction mechanism of TEA combustion.
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spelling REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)triethylaluminium (TEA)combustionReaxFFreactive molecular dynamics simulationThe combustion process of triethylaluminum is investigated by means of reactive molecular dynamics simulations using the ReaxFF force field. The behavior of the system in five different temperatures ranging from 2000-4000 K was evaluated. As a pyrophoric material, TEA reacts also with water, generating gaseous hydrogen, whose content increases with the system temperature. Rapid water formation and O2 depletion were observed and, using Arrhenius equation, the preexponential factor and activation energy were found to be 9.67E+09 s-1 and 1.242 kJ mol-1, respectively. The results obtained are in accordance to the expected for pyrophoric materials and the simulation in question can help elucidating and analyzing the complex reaction mechanism of TEA combustion.Sociedade Brasileira de Química2018-05-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000500507Química Nova v.41 n.5 2018reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170200info:eu-repo/semantics/openAccessGonçalves,Rene F. B.Iha,KoshunRocco,José A. F. F.eng2018-06-07T00:00:00Zoai:scielo:S0100-40422018000500507Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2018-06-07T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
title REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
spellingShingle REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
Gonçalves,Rene F. B.
triethylaluminium (TEA)
combustion
ReaxFF
reactive molecular dynamics simulation
title_short REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
title_full REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
title_fullStr REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
title_full_unstemmed REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
title_sort REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
author Gonçalves,Rene F. B.
author_facet Gonçalves,Rene F. B.
Iha,Koshun
Rocco,José A. F. F.
author_role author
author2 Iha,Koshun
Rocco,José A. F. F.
author2_role author
author
dc.contributor.author.fl_str_mv Gonçalves,Rene F. B.
Iha,Koshun
Rocco,José A. F. F.
dc.subject.por.fl_str_mv triethylaluminium (TEA)
combustion
ReaxFF
reactive molecular dynamics simulation
topic triethylaluminium (TEA)
combustion
ReaxFF
reactive molecular dynamics simulation
description The combustion process of triethylaluminum is investigated by means of reactive molecular dynamics simulations using the ReaxFF force field. The behavior of the system in five different temperatures ranging from 2000-4000 K was evaluated. As a pyrophoric material, TEA reacts also with water, generating gaseous hydrogen, whose content increases with the system temperature. Rapid water formation and O2 depletion were observed and, using Arrhenius equation, the preexponential factor and activation energy were found to be 9.67E+09 s-1 and 1.242 kJ mol-1, respectively. The results obtained are in accordance to the expected for pyrophoric materials and the simulation in question can help elucidating and analyzing the complex reaction mechanism of TEA combustion.
publishDate 2018
dc.date.none.fl_str_mv 2018-05-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000500507
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000500507
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.21577/0100-4042.20170200
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.41 n.5 2018
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
_version_ 1750318118870188032

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