Vulcanization with Natural Products: An analysis through of Molecular Modeling

Detalhes bibliográficos
Autor(a) principal: da Costa, Helson Moreira
Data de Publicação: 2020
Outros Autores: Dutra Ramos, Valéria
Tipo de documento: Artigo
Idioma: por
Título da fonte: Revista de Engenharia Química e Química
Texto Completo: https://periodicos.ufv.br/jcec/article/view/11232
Resumo: In this investigation, experimental data of natural rubber (NR) and styrene-butadiene copolymer (SBR) rubber vulcanization with vegetable oils, peanut, coconut and linseed, in addition to beeswax, were validated through the molecular modeling of the main reactions of the process. Semi-empirical method AM1 (Austin Model 1) showed that the reduction in hardness, associated with solubility in the elastomeric matrix, is the factor that allows unsaturated fatty acids of 12 or more carbon atoms to act as activators in association with zinc oxide. However, steric impediment makes lignoceric acid, present in beeswax, a low performance activator. For the 18-carbon unsaturated fatty acids present in peanut and linseed oils, unsaturation increases the reactivity of the species generated during vulcanization. However, such a change in nature has an adverse effect, because probably induces side reactions that compromise the activating role of oils.
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spelling Vulcanization with Natural Products: An analysis through of Molecular ModelingVulcanização com Produtos Naturais: Uma análise através da Modelagem MolecularMolecular modelingVulcanizationVegetable oilsModelagem molecularVulcanizaçãoÓleos vegetaisIn this investigation, experimental data of natural rubber (NR) and styrene-butadiene copolymer (SBR) rubber vulcanization with vegetable oils, peanut, coconut and linseed, in addition to beeswax, were validated through the molecular modeling of the main reactions of the process. Semi-empirical method AM1 (Austin Model 1) showed that the reduction in hardness, associated with solubility in the elastomeric matrix, is the factor that allows unsaturated fatty acids of 12 or more carbon atoms to act as activators in association with zinc oxide. However, steric impediment makes lignoceric acid, present in beeswax, a low performance activator. For the 18-carbon unsaturated fatty acids present in peanut and linseed oils, unsaturation increases the reactivity of the species generated during vulcanization. However, such a change in nature has an adverse effect, because probably induces side reactions that compromise the activating role of oils.Nesta investigação, os dados experimentais para a vulcanização da borracha natural (NR) e do copolímero de estireno-butadieno (SBR) com óleos vegetais de amendoim, coco e linhaça, além da cera de abelha, foram validados através da modelagem molecular das principais reações do processo. O método semiempírico AM1 (Austin Model 1) permitiu comprovar que a redução da dureza, associada à solubilidade na matriz elastomérica, é o fator que permite que ácidos graxos insaturados de 12 ou mais átomos de carbono ajam como ativadores em associação com o óxido de zinco. Porém, o impedimento estérico torna o ácido lignocérico, presente na cera de abelha, um ativador de baixo desempenho. Para os ácidos graxos insaturados de 18 carbonos, presentes nos óleos de amendoim e linhaça, as insaturações aumentam a reatividade das espécies geradas na vulcanização. No entanto, tal alteração de natureza produz efeito adverso, pois provavelmente induz reações laterais que comprometem o papel ativador dos óleos.     Universidade Federal de Viçosa - UFV2020-12-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://periodicos.ufv.br/jcec/article/view/1123210.18540/jcecvl6iss5pp0594-0606The Journal of Engineering and Exact Sciences; Vol. 6 No. 5 (2020); 0594-0606The Journal of Engineering and Exact Sciences; Vol. 6 Núm. 5 (2020); 0594-0606The Journal of Engineering and Exact Sciences; v. 6 n. 5 (2020); 0594-06062527-1075reponame:Revista de Engenharia Química e Químicainstname:Universidade Federal de Viçosa (UFV)instacron:UFVporhttps://periodicos.ufv.br/jcec/article/view/11232/6339Copyright (c) 2020 The Journal of Engineering and Exact Scienceshttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessda Costa, Helson MoreiraDutra Ramos, Valéria2021-05-31T12:54:03Zoai:ojs.periodicos.ufv.br:article/11232Revistahttp://www.seer.ufv.br/seer/rbeq2/index.php/req2/indexONGhttps://periodicos.ufv.br/jcec/oaijcec.journal@ufv.br||req2@ufv.br2446-94162446-9416opendoar:2021-05-31T12:54:03Revista de Engenharia Química e Química - Universidade Federal de Viçosa (UFV)false
dc.title.none.fl_str_mv Vulcanization with Natural Products: An analysis through of Molecular Modeling
Vulcanização com Produtos Naturais: Uma análise através da Modelagem Molecular
title Vulcanization with Natural Products: An analysis through of Molecular Modeling
spellingShingle Vulcanization with Natural Products: An analysis through of Molecular Modeling
da Costa, Helson Moreira
Molecular modeling
Vulcanization
Vegetable oils
Modelagem molecular
Vulcanização
Óleos vegetais
title_short Vulcanization with Natural Products: An analysis through of Molecular Modeling
title_full Vulcanization with Natural Products: An analysis through of Molecular Modeling
title_fullStr Vulcanization with Natural Products: An analysis through of Molecular Modeling
title_full_unstemmed Vulcanization with Natural Products: An analysis through of Molecular Modeling
title_sort Vulcanization with Natural Products: An analysis through of Molecular Modeling
author da Costa, Helson Moreira
author_facet da Costa, Helson Moreira
Dutra Ramos, Valéria
author_role author
author2 Dutra Ramos, Valéria
author2_role author
dc.contributor.author.fl_str_mv da Costa, Helson Moreira
Dutra Ramos, Valéria
dc.subject.por.fl_str_mv Molecular modeling
Vulcanization
Vegetable oils
Modelagem molecular
Vulcanização
Óleos vegetais
topic Molecular modeling
Vulcanization
Vegetable oils
Modelagem molecular
Vulcanização
Óleos vegetais
description In this investigation, experimental data of natural rubber (NR) and styrene-butadiene copolymer (SBR) rubber vulcanization with vegetable oils, peanut, coconut and linseed, in addition to beeswax, were validated through the molecular modeling of the main reactions of the process. Semi-empirical method AM1 (Austin Model 1) showed that the reduction in hardness, associated with solubility in the elastomeric matrix, is the factor that allows unsaturated fatty acids of 12 or more carbon atoms to act as activators in association with zinc oxide. However, steric impediment makes lignoceric acid, present in beeswax, a low performance activator. For the 18-carbon unsaturated fatty acids present in peanut and linseed oils, unsaturation increases the reactivity of the species generated during vulcanization. However, such a change in nature has an adverse effect, because probably induces side reactions that compromise the activating role of oils.
publishDate 2020
dc.date.none.fl_str_mv 2020-12-12
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://periodicos.ufv.br/jcec/article/view/11232
10.18540/jcecvl6iss5pp0594-0606
url https://periodicos.ufv.br/jcec/article/view/11232
identifier_str_mv 10.18540/jcecvl6iss5pp0594-0606
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv https://periodicos.ufv.br/jcec/article/view/11232/6339
dc.rights.driver.fl_str_mv Copyright (c) 2020 The Journal of Engineering and Exact Sciences
https://creativecommons.org/licenses/by/4.0
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Copyright (c) 2020 The Journal of Engineering and Exact Sciences
https://creativecommons.org/licenses/by/4.0
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Universidade Federal de Viçosa - UFV
publisher.none.fl_str_mv Universidade Federal de Viçosa - UFV
dc.source.none.fl_str_mv The Journal of Engineering and Exact Sciences; Vol. 6 No. 5 (2020); 0594-0606
The Journal of Engineering and Exact Sciences; Vol. 6 Núm. 5 (2020); 0594-0606
The Journal of Engineering and Exact Sciences; v. 6 n. 5 (2020); 0594-0606
2527-1075
reponame:Revista de Engenharia Química e Química
instname:Universidade Federal de Viçosa (UFV)
instacron:UFV
instname_str Universidade Federal de Viçosa (UFV)
instacron_str UFV
institution UFV
reponame_str Revista de Engenharia Química e Química
collection Revista de Engenharia Química e Química
repository.name.fl_str_mv Revista de Engenharia Química e Química - Universidade Federal de Viçosa (UFV)
repository.mail.fl_str_mv jcec.journal@ufv.br||req2@ufv.br
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