| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Lenzi, Veniero
University of Aveiro
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (10/10 displayed)
- 2023Disentangling stress and strain effects in ferroelectric HfO2citations
- 2023Disentangling stress and strain effects in ferroelectric HfO2citations
- 2023Ferroelectric orthorhombic ZrO2 thin films achieved through nanosecond laser annealingcitations
- 2023Molecular dynamics simulation of Ti metal cutting using a TiN:Ag self-lubricating coated toolcitations
- 2023Ferroelectric Orthorhombic ZrO2 Thin Films Achieved Through Nanosecond Laser Annealing.
- 2021Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamicscitations
- 2021All-oxide p−n junction thermoelectric generator based on SnOx and ZnO thin filmscitations
- 2021Zn-Fe Flower-like nanoparticles growth by gas condensationcitations
- 2021All-Oxide p-n Junction Thermoelectric Generator Based on SnOx and ZnO Thin Filmscitations
- 2019Investigation on the intermolecular interactions in aliphatic isocyanurate liquids: revealing the importance of dispersioncitations
Places of action
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article
Investigation on the intermolecular interactions in aliphatic isocyanurate liquids: revealing the importance of dispersion
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.