First-Principles Model to Evaluate Quantitatively the Long-Life Behavior of Cellulose Acetate Polymers

Detalhes bibliográficos
Autor(a) principal: Al Mohtar, Abeer
Data de Publicação: 2021
Outros Autores: Nunes, Sofia, Silva, Joana, Ramos, Ana Maria, Lopes, João, Pinto, Moisés L.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/134699
Resumo: UIDB/04028/2020 UIDP/04028/2020 UID/QUI/50006/2019
id RCAP_a665b36667fdf9b3273fc89ca229baa1
oai_identifier_str oai:run.unl.pt:10362/134699
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling First-Principles Model to Evaluate Quantitatively the Long-Life Behavior of Cellulose Acetate PolymersChemistry(all)Chemical Engineering(all)UIDB/04028/2020 UIDP/04028/2020 UID/QUI/50006/2019A deep understanding of the degradation of cellulose diacetate (CDA) polymer is crucial in finding the appropriate long-term stability solution. This work presents an investigation of the reaction mechanism of hydrolysis using electronic density functional theory calculations with the B3LYP/6-31++G*∗ level of theory to determine the energetics of the degradation reactions. This information was coupled with the transition-state theory to establish the kinetics of degradation for both the acid-catalyzed and noncatalyzed degradation pathways. In this model, the dependence on water concentration of the polymer as a function of pH and the evaporation of acetic acid from the polymer is explicitly accounted for. For the latter, the dependence of the concentration of acetic acid inside the films with the partial pressure on the surrounding environment was measured by sorption isotherms, where Henry's law constant was measured as a function of temperature. The accuracy of this approach was validated through comparison with experimental results of CDA-accelerated aging experiments. This model provides a step forward for the estimation of CDA degradation dependence on environmental conditions. From a broader perspective, this method can be translated to establish degradation models to predict the aging of other types of polymeric materials from first-principles calculations.LAQV@REQUIMTEDQ - Departamento de QuímicaRUNAl Mohtar, AbeerNunes, SofiaSilva, JoanaRamos, Ana MariaLopes, JoãoPinto, Moisés L.2022-03-16T23:24:02Z2021-03-302021-03-30T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10application/pdfhttp://hdl.handle.net/10362/134699eng2470-1343PURE: 42408470https://doi.org/10.1021/acsomega.0c05438info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-03-11T05:13:10Zoai:run.unl.pt:10362/134699Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:48:12.628941Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv First-Principles Model to Evaluate Quantitatively the Long-Life Behavior of Cellulose Acetate Polymers
title First-Principles Model to Evaluate Quantitatively the Long-Life Behavior of Cellulose Acetate Polymers
spellingShingle First-Principles Model to Evaluate Quantitatively the Long-Life Behavior of Cellulose Acetate Polymers
Al Mohtar, Abeer
Chemistry(all)
Chemical Engineering(all)
title_short First-Principles Model to Evaluate Quantitatively the Long-Life Behavior of Cellulose Acetate Polymers
title_full First-Principles Model to Evaluate Quantitatively the Long-Life Behavior of Cellulose Acetate Polymers
title_fullStr First-Principles Model to Evaluate Quantitatively the Long-Life Behavior of Cellulose Acetate Polymers
title_full_unstemmed First-Principles Model to Evaluate Quantitatively the Long-Life Behavior of Cellulose Acetate Polymers
title_sort First-Principles Model to Evaluate Quantitatively the Long-Life Behavior of Cellulose Acetate Polymers
author Al Mohtar, Abeer
author_facet Al Mohtar, Abeer
Nunes, Sofia
Silva, Joana
Ramos, Ana Maria
Lopes, João
Pinto, Moisés L.
author_role author
author2 Nunes, Sofia
Silva, Joana
Ramos, Ana Maria
Lopes, João
Pinto, Moisés L.
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv LAQV@REQUIMTE
DQ - Departamento de Química
RUN
dc.contributor.author.fl_str_mv Al Mohtar, Abeer
Nunes, Sofia
Silva, Joana
Ramos, Ana Maria
Lopes, João
Pinto, Moisés L.
dc.subject.por.fl_str_mv Chemistry(all)
Chemical Engineering(all)
topic Chemistry(all)
Chemical Engineering(all)
description UIDB/04028/2020 UIDP/04028/2020 UID/QUI/50006/2019
publishDate 2021
dc.date.none.fl_str_mv 2021-03-30
2021-03-30T00:00:00Z
2022-03-16T23:24:02Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10362/134699
url http://hdl.handle.net/10362/134699
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 2470-1343
PURE: 42408470
https://doi.org/10.1021/acsomega.0c05438
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 10
application/pdf
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
_version_ 1799138083341336576

Registros relacionados