Investigation on the intermolecular interactions in aliphatic isocyanurate liquids: revealing the importance of dispersion
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 ; This project 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/) and it was partially supported by the Portuguese Science and Technology Foundation (FCT) in the framework of the Strategic Funding UID/FIS/04650/2013, by the FCT grant SFRH/BD/128666/2017 and by the project " SearchON2: Revitalization of HPC infrastructure of Uminho" (NORTE07-0162-FEDER-0000869), under the National Strategic Reference Framework, through the European Regional Development Fund. The authors also acknowledge the Texas Advanced Computing Center (TACC) at The University of Texas at Austin for providing HPC resources that have contributed to the research results reported within this ...