Aliphatic isocyanurates and polyisocyanurate networks

The production, processing, and application of aliphatic isocyanate (NCO)‐based thermosets such as polyurethane coatings and adhesives are generally limited by the surprisingly high viscosity of tri‐functionality and higher‐functionality isocyanurates. These compounds are essential crosslinking addi...

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Bibliographic Details
Published in:Polymers for advanced technologies 2017-10, Vol.28 (10), p.1299-1304
Main Authors: Driest, P. J., Lenzi, V., Marques, L. S. A., Ramos, M. M. D., Dijkstra, D. J., Richter, F. U., Stamatialis, D., Grijpma, D. W.
Format: Article
Language:English
Subjects:
Additives
Adhesives
Aliphatic compounds
Collection services
Computer simulation
Crosslinking
density functional calculations
isocyanates
isocyanurates
Molecular dynamics
Network formation
Polyurethane resins
Viscosity
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Summary:The production, processing, and application of aliphatic isocyanate (NCO)‐based thermosets such as polyurethane coatings and adhesives are generally limited by the surprisingly high viscosity of tri‐functionality and higher‐functionality isocyanurates. These compounds are essential crosslinking additives for network formation. However, the mechanism by which these high viscosities are caused is not yet understood. In this work, model aliphatic isocyanurates were synthesized and isolated in high purity (>99%), and their viscosities were accurately determined. It was shown that the presence of the NCO group has a strong influence on the viscosity of the system. From density functional theory calculations, a novel and significant bimolecular binding potential of −8.7 kJ/mol was identified between NCO groups and isocyanurate rings, confirming the important role of the NCO group. This NCO‐to‐ring interaction was proposed to be the root cause for the high viscosities observed for NCO‐functional isocyanurate systems. Molecular dynamics simulations carried out to further confirm this influence also suggest that the NCO‐to‐ring interaction causes a significant additional contribution to viscosity. Finally, model functional isocyanurates were further reacted into densely crosslinked polyisocyanurate networks which showed interesting material properties. Copyright © 2016 The Authors Polymers for Advanced Technologies published by John Wiley & Sons, Ltd.
ISSN:1042-7147
1099-1581
DOI:10.1002/pat.3891