Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/62941
Título: | Investigation on the intermolecular interactions in aliphatic isocyanurate liquids: revealing the importance of dispersion |
Autor(es): | Lenzi, Veniero Driest, Piet J. Dijkstra, Dirk J. Ramos, Marta M. D. Marques, L. |
Palavras-chave: | Isocyanates Isocyanurates Viscosity Dispersion Ab-initio methods Molecular dynamics |
Data: | 2019 |
Editora: | Elsevier 1 |
Revista: | Journal of Molecular Liquids |
Citação: | Veniero Lenzi, Piet J. Driest, c, Dirk J. Dijkstra, Marta M.D. Ramos, Luís S.A. Marques, Journal of Molecular Liquids 280 (2019) 25–33 |
Resumo(s): | Aliphatic isocyanurates are nowadays used routinely in the development of advanced materials like polyurethane nanocomposites and 3D-printed components, due to their versatile reactivity and the good mechanical and optical properties they confer to the final material. In these applications, a control of the properties at the micro- and nanoscale is desired, therefore a deep understanding of intermolecular interactions is required. Using ab-initio calculations and molecular dynamics simulations, the intermolecular interactions of aliphatic isocyanurates are investigated in detail. The presence of an isocyanate-isocyanurate interaction is demonstrated, and the strong dispersion character of isocyanurate-based interactions is revealed. Calculations of the free energy of binding of the different interactions in gas and liquid phase are provided. The microscopic structure of aliphatic functional and non-functional isocyanurates is analysed and related to the different interaction types, and finally their possible relationship with macroscopic dynamic variables is discussed |
Tipo: | Artigo |
URI: | https://hdl.handle.net/1822/62941 |
DOI: | 10.1016/j.molliq.2019.01.165 |
ISSN: | 0167-7322 |
Versão da editora: | www.sciencedirect.com/science/article/pii/S0167732218359555?via%3Dihub |
Arbitragem científica: | yes |
Acesso: | Acesso aberto |
Aparece nas coleções: | CDF - FCT - Artigos/Papers (with refereeing) |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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1-s2.0-S0167732218359555-main.pdf | 1,48 MB | Adobe PDF | Ver/Abrir |