Vulcanization with vegetable oils: Quantitative structure-activity relationships and qualitative analysis
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | por |
Título da fonte: | Revista de Engenharia Química e Química |
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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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:Revista de Engenharia Química e Químicainstname: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/indexONGhttps://periodicos.ufv.br/jcec/oaijcec.journal@ufv.br||req2@ufv.br2446-94162446-9416opendoar:2021-08-16T18:50:11Revista de Engenharia Química e Química - 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: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 |
_version_ |
1800211190043901952 |