Current state and perspectives of simulation and modeling of aliphatic isocyanates and polyisocyanates
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | https://hdl.handle.net/1822/78418 |
Resumo: | Aliphatic isocyanates and polyisocyanates are central molecules in the fabrication of polyurethanes, coatings, and adhesives and, due to their excellent mechanical and stability properties, are continuously investigated in advanced applications; however, despite the growing interest in isocyanate-based systems, atomistic simulations on them have been limited by the lack of accurate parametrizations for these molecular species. In this review, we will first provide an overview of current research on isocyanate systems to highlight their most promising applications, especially in fields far from their typical usage, and to justify the need for further modeling works. Next, we will discuss the state of their modeling, from first-principle studies to atomistic molecular dynamics simulations and coarse-grained approaches, highlighting the recent advances in atomistic modeling. Finally, the most promising lines of research in the modeling of isocyanates are discussed in light of the possibilities opened by novel approaches, such as machine learning. |
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Current state and perspectives of simulation and modeling of aliphatic isocyanates and polyisocyanatesAliphatic isocyanatesAtomistic modelingMolecular dynamicsCoarse-grained modelsScience & TechnologyAliphatic isocyanates and polyisocyanates are central molecules in the fabrication of polyurethanes, coatings, and adhesives and, due to their excellent mechanical and stability properties, are continuously investigated in advanced applications; however, despite the growing interest in isocyanate-based systems, atomistic simulations on them have been limited by the lack of accurate parametrizations for these molecular species. In this review, we will first provide an overview of current research on isocyanate systems to highlight their most promising applications, especially in fields far from their typical usage, and to justify the need for further modeling works. Next, we will discuss the state of their modeling, from first-principle studies to atomistic molecular dynamics simulations and coarse-grained approaches, highlighting the recent advances in atomistic modeling. Finally, the most promising lines of research in the modeling of isocyanates are discussed in light of the possibilities opened by novel approaches, such as machine learning.This work was supported by the Portuguese Foundation for Science and Technology (FCT) in the framework of the Strategic Funding UIDB/04650/2020 and by the project SATRAP (POCI-01-0145-FEDER-028108). The work has received funding from the European Union’s Horizon 2020—Research and Innovation Framework Programme under the Marie Skłodowska-Curie Grant Agreement no. 642890 (http://thelink-project.eu/, accessed on 14 April 2022).MDPIUniversidade do MinhoLenzi, VenieroCrema, AnnaPyrlin, SergeyMarques, L.2022-05-012022-05-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/1822/78418engLenzi, V.; Crema, A.; Pyrlin, S.; Marques, L. Current State and Perspectives of Simulation and Modeling of Aliphatic Isocyanates and Polyisocyanates. Polymers 2022, 14, 1642. https://doi.org/10.3390/polym140916422073-436010.3390/polym14091642https://www.mdpi.com/2073-4360/14/9/1642info: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:RCAAP2023-07-21T12:10:57Zoai:repositorium.sdum.uminho.pt:1822/78418Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:02:38.881517Repositório 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 |
Current state and perspectives of simulation and modeling of aliphatic isocyanates and polyisocyanates |
title |
Current state and perspectives of simulation and modeling of aliphatic isocyanates and polyisocyanates |
spellingShingle |
Current state and perspectives of simulation and modeling of aliphatic isocyanates and polyisocyanates Lenzi, Veniero Aliphatic isocyanates Atomistic modeling Molecular dynamics Coarse-grained models Science & Technology |
title_short |
Current state and perspectives of simulation and modeling of aliphatic isocyanates and polyisocyanates |
title_full |
Current state and perspectives of simulation and modeling of aliphatic isocyanates and polyisocyanates |
title_fullStr |
Current state and perspectives of simulation and modeling of aliphatic isocyanates and polyisocyanates |
title_full_unstemmed |
Current state and perspectives of simulation and modeling of aliphatic isocyanates and polyisocyanates |
title_sort |
Current state and perspectives of simulation and modeling of aliphatic isocyanates and polyisocyanates |
author |
Lenzi, Veniero |
author_facet |
Lenzi, Veniero Crema, Anna Pyrlin, Sergey Marques, L. |
author_role |
author |
author2 |
Crema, Anna Pyrlin, Sergey Marques, L. |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
Universidade do Minho |
dc.contributor.author.fl_str_mv |
Lenzi, Veniero Crema, Anna Pyrlin, Sergey Marques, L. |
dc.subject.por.fl_str_mv |
Aliphatic isocyanates Atomistic modeling Molecular dynamics Coarse-grained models Science & Technology |
topic |
Aliphatic isocyanates Atomistic modeling Molecular dynamics Coarse-grained models Science & Technology |
description |
Aliphatic isocyanates and polyisocyanates are central molecules in the fabrication of polyurethanes, coatings, and adhesives and, due to their excellent mechanical and stability properties, are continuously investigated in advanced applications; however, despite the growing interest in isocyanate-based systems, atomistic simulations on them have been limited by the lack of accurate parametrizations for these molecular species. In this review, we will first provide an overview of current research on isocyanate systems to highlight their most promising applications, especially in fields far from their typical usage, and to justify the need for further modeling works. Next, we will discuss the state of their modeling, from first-principle studies to atomistic molecular dynamics simulations and coarse-grained approaches, highlighting the recent advances in atomistic modeling. Finally, the most promising lines of research in the modeling of isocyanates are discussed in light of the possibilities opened by novel approaches, such as machine learning. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-05-01 2022-05-01T00:00:00Z |
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 |
https://hdl.handle.net/1822/78418 |
url |
https://hdl.handle.net/1822/78418 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Lenzi, V.; Crema, A.; Pyrlin, S.; Marques, L. Current State and Perspectives of Simulation and Modeling of Aliphatic Isocyanates and Polyisocyanates. Polymers 2022, 14, 1642. https://doi.org/10.3390/polym14091642 2073-4360 10.3390/polym14091642 https://www.mdpi.com/2073-4360/14/9/1642 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
MDPI |
publisher.none.fl_str_mv |
MDPI |
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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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