Vulcanization with vegetable oils: Quantitative structure-activity relationships and qualitative analysis

Detalhes bibliográficos
Autor(a) principal: Costa, Helson Moreira da
Data de Publicação: 2021
Outros Autores: Ramos, Valéria Dutra, Martins, Caio Daflon
Tipo de documento: Artigo
Idioma: por
Título da fonte: The Journal of Engineering and Exact Sciences
Texto Completo: https://periodicos.ufv.br/jcec/article/view/12593
Resumo: Vulcanization of styrene-butadiene copolymer (SBR) using stearic acid and vegetable oils of peanut, coconut and linseed was evaluated. With support of the semi-empirical method AM1 (Austin Model 1), molecular modeling was implemented to obtain quantitative structure-property relationships relating estimated molecular descriptors for oils and rheometric parameters determined at 150°C such as minimum torque (S'l), maximum torque (S'h), scorch time (ts1) and optimum cure time (t90). Using multivariate analysis, equations were obtained with excellent values ??of r2 (adjusted) and r2 (predictor). However, it was found that the chemical complexity of vegetable oils did not allow proposed simplification of individual hypothetical “molecules”. In this way, mathematical models were unable to accurately reproduce experimental data obtained. Thus, best way to address the effect of vegetable oils as activators in the vulcanization of the SBR is through a qualitative view of the descriptors.
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spelling Vulcanization with vegetable oils: Quantitative structure-activity relationships and qualitative analysisVulcanização com óleos vegetais: Relações quantitativas estrutura-atividade e análise qualitativa Vulcanization. Vegetable Oils. Molecular Modeling. QSAR Properties.Vulcanização Óleos vegetais. Modelagem Molecular. Propriedades QSARVulcanization of styrene-butadiene copolymer (SBR) using stearic acid and vegetable oils of peanut, coconut and linseed was evaluated. With support of the semi-empirical method AM1 (Austin Model 1), molecular modeling was implemented to obtain quantitative structure-property relationships relating estimated molecular descriptors for oils and rheometric parameters determined at 150°C such as minimum torque (S'l), maximum torque (S'h), scorch time (ts1) and optimum cure time (t90). Using multivariate analysis, equations were obtained with excellent values ??of r2 (adjusted) and r2 (predictor). However, it was found that the chemical complexity of vegetable oils did not allow proposed simplification of individual hypothetical “molecules”. In this way, mathematical models were unable to accurately reproduce experimental data obtained. Thus, best way to address the effect of vegetable oils as activators in the vulcanization of the SBR is through a qualitative view of the descriptors.A vulcanização do copolímero de estireno-butadieno (SBR) utilizando ácido esteárico e os óleos vegetais de amendoim, coco e linhaça foi avaliada. Com auxílio do método semiempírico AM1 (Austin Model 1), a modelagem molecular foi implementada para obter relações quantitativas estrutura-propriedade relacionando os descritores moleculares estimados para os óleos e os parâmetros reométricos determinados em 150°C como o torque mínimo (S’l), o torque máximo (S’h), o tempo de pré-cura (ts1) e o tempo ótimo de cura (t90). Utilizando a análise multivariada, equações foram obtidas com excelentes valores de r2 (ajustado) e r2 (preditor). No entanto, foi verificado que a complexidade química dos óleos vegetais não permitiu a simplificação proposta de “moléculas” hipotéticas individuais. Desta forma, os modelos matemáticos não foram capazes de reproduzir com veracidade os dados experimentais obtidos. Assim, a melhor maneira para abordar o efeito dos óleos vegetais como ativadores na vulcanização do SBR é por meio de uma visão qualitativa dos descritores.     Universidade Federal de Viçosa - UFV2021-07-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://periodicos.ufv.br/jcec/article/view/1259310.18540/jcecvl7iss3pp12593-01-14eThe Journal of Engineering and Exact Sciences; Vol. 7 No. 3 (2021); 12593-01-14eThe Journal of Engineering and Exact Sciences; Vol. 7 Núm. 3 (2021); 12593-01-14eThe Journal of Engineering and Exact Sciences; v. 7 n. 3 (2021); 12593-01-14e2527-1075reponame:The Journal of Engineering and Exact Sciencesinstname:Universidade Federal de Viçosa (UFV)instacron:UFVporhttps://periodicos.ufv.br/jcec/article/view/12593/6763Copyright (c) 2021 The Journal of Engineering and Exact Scienceshttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessCosta, Helson Moreira daRamos, Valéria DutraMartins, Caio Daflon2021-08-16T18:50:11Zoai:ojs.periodicos.ufv.br:article/12593Revistahttp://www.seer.ufv.br/seer/rbeq2/index.php/req2/oai2527-10752527-1075opendoar:2021-08-16T18:50:11The Journal of Engineering and Exact Sciences - Universidade Federal de Viçosa (UFV)false
dc.title.none.fl_str_mv Vulcanization with vegetable oils: Quantitative structure-activity relationships and qualitative analysis
Vulcanização com óleos vegetais: Relações quantitativas estrutura-atividade e análise qualitativa
title Vulcanization with vegetable oils: Quantitative structure-activity relationships and qualitative analysis
spellingShingle Vulcanization with vegetable oils: Quantitative structure-activity relationships and qualitative analysis
Costa, Helson Moreira da
Vulcanization. Vegetable Oils. Molecular Modeling. QSAR Properties.
Vulcanização Óleos vegetais. Modelagem Molecular. Propriedades QSAR
title_short Vulcanization with vegetable oils: Quantitative structure-activity relationships and qualitative analysis
title_full Vulcanization with vegetable oils: Quantitative structure-activity relationships and qualitative analysis
title_fullStr Vulcanization with vegetable oils: Quantitative structure-activity relationships and qualitative analysis
title_full_unstemmed Vulcanization with vegetable oils: Quantitative structure-activity relationships and qualitative analysis
title_sort Vulcanization with vegetable oils: Quantitative structure-activity relationships and qualitative analysis
author Costa, Helson Moreira da
author_facet Costa, Helson Moreira da
Ramos, Valéria Dutra
Martins, Caio Daflon
author_role author
author2 Ramos, Valéria Dutra
Martins, Caio Daflon
author2_role author
author
dc.contributor.author.fl_str_mv Costa, Helson Moreira da
Ramos, Valéria Dutra
Martins, Caio Daflon
dc.subject.por.fl_str_mv Vulcanization. Vegetable Oils. Molecular Modeling. QSAR Properties.
Vulcanização Óleos vegetais. Modelagem Molecular. Propriedades QSAR
topic Vulcanization. Vegetable Oils. Molecular Modeling. QSAR Properties.
Vulcanização Óleos vegetais. Modelagem Molecular. Propriedades QSAR
description Vulcanization of styrene-butadiene copolymer (SBR) using stearic acid and vegetable oils of peanut, coconut and linseed was evaluated. With support of the semi-empirical method AM1 (Austin Model 1), molecular modeling was implemented to obtain quantitative structure-property relationships relating estimated molecular descriptors for oils and rheometric parameters determined at 150°C such as minimum torque (S'l), maximum torque (S'h), scorch time (ts1) and optimum cure time (t90). Using multivariate analysis, equations were obtained with excellent values ??of r2 (adjusted) and r2 (predictor). However, it was found that the chemical complexity of vegetable oils did not allow proposed simplification of individual hypothetical “molecules”. In this way, mathematical models were unable to accurately reproduce experimental data obtained. Thus, best way to address the effect of vegetable oils as activators in the vulcanization of the SBR is through a qualitative view of the descriptors.
publishDate 2021
dc.date.none.fl_str_mv 2021-07-07
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/12593
10.18540/jcecvl7iss3pp12593-01-14e
url https://periodicos.ufv.br/jcec/article/view/12593
identifier_str_mv 10.18540/jcecvl7iss3pp12593-01-14e
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv https://periodicos.ufv.br/jcec/article/view/12593/6763
dc.rights.driver.fl_str_mv Copyright (c) 2021 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) 2021 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. 7 No. 3 (2021); 12593-01-14e
The Journal of Engineering and Exact Sciences; Vol. 7 Núm. 3 (2021); 12593-01-14e
The Journal of Engineering and Exact Sciences; v. 7 n. 3 (2021); 12593-01-14e
2527-1075
reponame:The Journal of Engineering and Exact Sciences
instname:Universidade Federal de Viçosa (UFV)
instacron:UFV
instname_str Universidade Federal de Viçosa (UFV)
instacron_str UFV
institution UFV
reponame_str The Journal of Engineering and Exact Sciences
collection The Journal of Engineering and Exact Sciences
repository.name.fl_str_mv The Journal of Engineering and Exact Sciences - Universidade Federal de Viçosa (UFV)
repository.mail.fl_str_mv
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