Speaker
Description
Unai Calvo, Fernando Ruipérez, Aizeti Burgoa, Jon Mattin Matxain
POLYMAT, Centro Joxe Mari Korte, Avda. Tolosa, 72, 20018, Donostia-San Sebastian, Spain
unai.calvo@polymat.eu
In this work, we investigate the interactions at the interfaces of metal (per)oxides with thermoplastic vulcanizates
(TPVs), specifically focusing on the XHNBR/PA6 system. XHNBR (carboxylated hydrogenated nitrile butadiene
rubbre) combined with PA6 (polyamide 6) forms a high-performance TPV with enhanced mechanical and chemical
resistance, widely used in automotive and industrial applications. The incorporation of metal (per)oxide
nanoparticles plays a key role in crosslinking and improving thermal stability [1-2], yet zinc oxide (ZnO), the most
common additive, raises environmental and health concerns. Our study aims to identify a safer alternative by
analysing the interactions between metal oxides and both XHNBR and PA6 using quantum chemical calculations,
considering cluster and surface model for the metal oxides and different representations of the polymeric materials,
including isolated functional groups, monomers, and dimers. The results show that both cluster and surface models
exhibit similar interaction patterns with XHNBR and PA6, with predominantly electrostatic interactions, although
ZnO presents a slightly more covalent character. To explore the PA6/XHNBR interface, we employ a clustering
approach to efficiently sample representative configurations, ensuring a thorough analysis of interfacial
interactions. Furthermore, we extend our study to molecular dynamics (MD) simulations of the composite material
to predict its mechanical properties [3]. For the development of the methodology for the analyse, we studied the
polypropilene (PP) polymeric matrix’s mechanical properties. This multiscale approach provides a comprehensive
understanding of the role of metal (per)oxides in TPVs, aiding in the design of safer and more efficient formulations.
[1] Beitia, A. B. Design and development of high-performance thermoplastic vulcanizates with vibration damping
properties, 2020, p 1.
[2] Aizeti Burgoa, Ricardo Hernandez, and Jose Luis Vilas. New ways to improv the daping properties in high-performance
thermolastic vulcanizates. Polymer International, 69(5):467-475, February 2020.
[3] Pervaje, A. K., Psquinelli, M. A., Khan, S. A., & Santiso, E. E. (2022) Multiscale Constitutive Modeling of the Mechanical
Properties of Polyropylene Fibers from Molecular Simulation Data. Macromolecules, 55(3), 728-744.
https://doi.org/10.1021/acs.macromol.1c00630
