Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied

Detalhes bibliográficos
Autor(a) principal: Campos-Cruz,Juan Ramon
Data de Publicação: 2022
Outros Autores: Rangel-Vázquez,Norma Aurea, Zavala-Arce,Rosa Elvira, Márquez-Brazon,Edgar
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Polímeros (São Carlos. Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-14282022000300409
Resumo: Abstract Firstly, this work shows the crosslinking of the Polyurethane/Single Wall Carbon Nanotube/ Polymethyl Methacrylate (PU/SWCNT/PMMA) nanocomposite at 298.15K using the PM3 semi-empirical method (Parameterized Model number 3), where the reaction was spontaneous and endothermic. The log P indicated a hydrophobic character. Subsequently, the Monte Carlo simulation was carried out at 303.15, 313.15 and 323.15K, where the Gibbs free energy and the dipole moment increased. However, the reactions were spontaneous and endothermic. The log P had hydrophobic character. Additionally, the entropy decreased due to the increase in intermolecular forces in the nanocomposite. Furthermore, FTIR analysis had similar vibrational frequencies, which was verified with the electronic distribution. Thus, this nanocomposite would have excellent physical and thermal stability, and it does not have reactions to polar solvents such as water so that it could be used in the human body.
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spelling Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo appliedPUSWCNTPMMAPM3Monte CarloAbstract Firstly, this work shows the crosslinking of the Polyurethane/Single Wall Carbon Nanotube/ Polymethyl Methacrylate (PU/SWCNT/PMMA) nanocomposite at 298.15K using the PM3 semi-empirical method (Parameterized Model number 3), where the reaction was spontaneous and endothermic. The log P indicated a hydrophobic character. Subsequently, the Monte Carlo simulation was carried out at 303.15, 313.15 and 323.15K, where the Gibbs free energy and the dipole moment increased. However, the reactions were spontaneous and endothermic. The log P had hydrophobic character. Additionally, the entropy decreased due to the increase in intermolecular forces in the nanocomposite. Furthermore, FTIR analysis had similar vibrational frequencies, which was verified with the electronic distribution. Thus, this nanocomposite would have excellent physical and thermal stability, and it does not have reactions to polar solvents such as water so that it could be used in the human body.Associação Brasileira de Polímeros2022-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-14282022000300409Polímeros v.32 n.3 2022reponame:Polímeros (São Carlos. Online)instname:Associação Brasileira de Polímeros (ABPol)instacron:ABPO10.1590/0104-1428.20220050info:eu-repo/semantics/openAccessCampos-Cruz,Juan RamonRangel-Vázquez,Norma AureaZavala-Arce,Rosa ElviraMárquez-Brazon,Edgareng2022-12-12T00:00:00Zoai:scielo:S0104-14282022000300409Revistahttp://www.scielo.br/pohttps://old.scielo.br/oai/scielo-oai.php||revista@abpol.org.br1678-51690104-1428opendoar:2022-12-12T00:00Polímeros (São Carlos. Online) - Associação Brasileira de Polímeros (ABPol)false
dc.title.none.fl_str_mv Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied
title Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied
spellingShingle Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied
Campos-Cruz,Juan Ramon
PU
SWCNT
PMMA
PM3
Monte Carlo
title_short Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied
title_full Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied
title_fullStr Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied
title_full_unstemmed Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied
title_sort Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied
author Campos-Cruz,Juan Ramon
author_facet Campos-Cruz,Juan Ramon
Rangel-Vázquez,Norma Aurea
Zavala-Arce,Rosa Elvira
Márquez-Brazon,Edgar
author_role author
author2 Rangel-Vázquez,Norma Aurea
Zavala-Arce,Rosa Elvira
Márquez-Brazon,Edgar
author2_role author
author
author
dc.contributor.author.fl_str_mv Campos-Cruz,Juan Ramon
Rangel-Vázquez,Norma Aurea
Zavala-Arce,Rosa Elvira
Márquez-Brazon,Edgar
dc.subject.por.fl_str_mv PU
SWCNT
PMMA
PM3
Monte Carlo
topic PU
SWCNT
PMMA
PM3
Monte Carlo
description Abstract Firstly, this work shows the crosslinking of the Polyurethane/Single Wall Carbon Nanotube/ Polymethyl Methacrylate (PU/SWCNT/PMMA) nanocomposite at 298.15K using the PM3 semi-empirical method (Parameterized Model number 3), where the reaction was spontaneous and endothermic. The log P indicated a hydrophobic character. Subsequently, the Monte Carlo simulation was carried out at 303.15, 313.15 and 323.15K, where the Gibbs free energy and the dipole moment increased. However, the reactions were spontaneous and endothermic. The log P had hydrophobic character. Additionally, the entropy decreased due to the increase in intermolecular forces in the nanocomposite. Furthermore, FTIR analysis had similar vibrational frequencies, which was verified with the electronic distribution. Thus, this nanocomposite would have excellent physical and thermal stability, and it does not have reactions to polar solvents such as water so that it could be used in the human body.
publishDate 2022
dc.date.none.fl_str_mv 2022-01-01
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=S0104-14282022000300409
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-14282022000300409
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/0104-1428.20220050
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 Associação Brasileira de Polímeros
publisher.none.fl_str_mv Associação Brasileira de Polímeros
dc.source.none.fl_str_mv Polímeros v.32 n.3 2022
reponame:Polímeros (São Carlos. Online)
instname:Associação Brasileira de Polímeros (ABPol)
instacron:ABPO
instname_str Associação Brasileira de Polímeros (ABPol)
instacron_str ABPO
institution ABPO
reponame_str Polímeros (São Carlos. Online)
collection Polímeros (São Carlos. Online)
repository.name.fl_str_mv Polímeros (São Carlos. Online) - Associação Brasileira de Polímeros (ABPol)
repository.mail.fl_str_mv ||revista@abpol.org.br
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