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Current State and Perspectives of Simulation and Modeling of Aliphatic Isocyanates and Polyisocyanates
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-ba...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9099476/ https://www.ncbi.nlm.nih.gov/pubmed/35566811 http://dx.doi.org/10.3390/polym14091642 |
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author | Lenzi, Veniero Crema, Anna Pyrlin, Sergey Marques, Luís |
author_facet | Lenzi, Veniero Crema, Anna Pyrlin, Sergey Marques, Luís |
author_sort | Lenzi, Veniero |
collection | PubMed |
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. |
format | Online Article Text |
id | pubmed-9099476 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-90994762022-05-14 Current State and Perspectives of Simulation and Modeling of Aliphatic Isocyanates and Polyisocyanates Lenzi, Veniero Crema, Anna Pyrlin, Sergey Marques, Luís Polymers (Basel) Review 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. MDPI 2022-04-19 /pmc/articles/PMC9099476/ /pubmed/35566811 http://dx.doi.org/10.3390/polym14091642 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Review Lenzi, Veniero Crema, Anna Pyrlin, Sergey Marques, Luís 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 |
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_short | 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 |
topic | Review |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9099476/ https://www.ncbi.nlm.nih.gov/pubmed/35566811 http://dx.doi.org/10.3390/polym14091642 |
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