Investigation on the intermolecular interactions in aliphatic isocyanurate liquids: revealing the importance of dispersion

Veniero Lenzi*, Piet J. Driest, Dirk J. Dijkstra, Marta M.D. Ramos, Luís S.A. Marques

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)25-33
Number of pages9
JournalJournal of molecular liquids
Volume280
DOIs
Publication statusPublished - 15 Apr 2019

Keywords

  • Ab-initio methods
  • Dispersion
  • Isocyanates
  • Isocyanurates
  • Molecular dynamics
  • Viscosity

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