DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellen

Detalhes bibliográficos
Autor(a) principal: Rosa,Ellen Cristine Araújo
Data de Publicação: 2020
Outros Autores: Gonçalves,Rene Francisco Boschi, Domingues,Marcela Galizia, Rocco,José Atílio Fritz Fidel
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000500528
Resumo: The molecular dynamics simulations were used to study the epoxy ring-opening in the determination of kinetic parameters, with a temperature range from 1500 to 2500 K in a 20 x 20 x 20 Å unit cell containing 15 molecules of C2H4O (ethylene oxide) and 35 molecules of CH6N2 (methanediamine). The activation energy values for epoxy and diamine was 66 and 92 kJ mol-1, respectively. The simulation showed epoxy ring breakage in some of the molecules, but mainly the release of ammonia by diamine. It was observed that the activation energy involved in diamine consumption for ammonia formation is higher than for the epoxy ring opening. The results of the epoxy ring-opening study show that the polymerization occurs slowly, which leads to high computational simulation values.
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spelling DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellenepoxyring-openingcomputational simulationReactive Molecular DynamicsThe molecular dynamics simulations were used to study the epoxy ring-opening in the determination of kinetic parameters, with a temperature range from 1500 to 2500 K in a 20 x 20 x 20 Å unit cell containing 15 molecules of C2H4O (ethylene oxide) and 35 molecules of CH6N2 (methanediamine). The activation energy values for epoxy and diamine was 66 and 92 kJ mol-1, respectively. The simulation showed epoxy ring breakage in some of the molecules, but mainly the release of ammonia by diamine. It was observed that the activation energy involved in diamine consumption for ammonia formation is higher than for the epoxy ring opening. The results of the epoxy ring-opening study show that the polymerization occurs slowly, which leads to high computational simulation values.Sociedade Brasileira de Química2020-05-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000500528Química Nova v.43 n.5 2020reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170512info:eu-repo/semantics/openAccessRosa,Ellen Cristine AraújoGonçalves,Rene Francisco BoschiDomingues,Marcela GaliziaRocco,José Atílio Fritz Fidelpor2020-06-25T00:00:00Zoai:scielo:S0100-40422020000500528Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2020-06-25T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellen
title DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellen
spellingShingle DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellen
Rosa,Ellen Cristine Araújo
epoxy
ring-opening
computational simulation
Reactive Molecular Dynamics
title_short DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellen
title_full DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellen
title_fullStr DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellen
title_full_unstemmed DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellen
title_sort DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellen
author Rosa,Ellen Cristine Araújo
author_facet Rosa,Ellen Cristine Araújo
Gonçalves,Rene Francisco Boschi
Domingues,Marcela Galizia
Rocco,José Atílio Fritz Fidel
author_role author
author2 Gonçalves,Rene Francisco Boschi
Domingues,Marcela Galizia
Rocco,José Atílio Fritz Fidel
author2_role author
author
author
dc.contributor.author.fl_str_mv Rosa,Ellen Cristine Araújo
Gonçalves,Rene Francisco Boschi
Domingues,Marcela Galizia
Rocco,José Atílio Fritz Fidel
dc.subject.por.fl_str_mv epoxy
ring-opening
computational simulation
Reactive Molecular Dynamics
topic epoxy
ring-opening
computational simulation
Reactive Molecular Dynamics
description The molecular dynamics simulations were used to study the epoxy ring-opening in the determination of kinetic parameters, with a temperature range from 1500 to 2500 K in a 20 x 20 x 20 Å unit cell containing 15 molecules of C2H4O (ethylene oxide) and 35 molecules of CH6N2 (methanediamine). The activation energy values for epoxy and diamine was 66 and 92 kJ mol-1, respectively. The simulation showed epoxy ring breakage in some of the molecules, but mainly the release of ammonia by diamine. It was observed that the activation energy involved in diamine consumption for ammonia formation is higher than for the epoxy ring opening. The results of the epoxy ring-opening study show that the polymerization occurs slowly, which leads to high computational simulation values.
publishDate 2020
dc.date.none.fl_str_mv 2020-05-01
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=S0100-40422020000500528
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000500528
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.21577/0100-4042.20170512
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.43 n.5 2020
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_ 1750318120190345216

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