Predicting Mechanical Constitutive Laws of Elastomers with Mesoscale Simulations

Gérald Munoz (1) , Alain Dequidt (2) , Nicolas Martzel (1) , Ronald Blaak (2) , Armel Mbiakop-Ngassa (1) , Julien Devémy (2) , Benoit Latour (1) , Sébastien Garruchet (1) , Florent Goujon (2) , Etienne Munch (1) , Patrice Malfreyt (2)

1 Société Michelin
2 ICCF - Institut de Chimie de Clermont-Ferrand

The prediction of the mechanical behavior of randomly reticulated polymer networks remains a challenging task despite the number of functional and physically motivated models that have been proposed to address it. We introduce here a bottom-up approach where the dynamics of the network is computed at the scale of its topological constraints and the interactions between them are built to retain the most relevant microscopic features of the polymer. Using input found in any classical polymer handbook, this model can accurately reproduce stress–strain curves of vulcanized polyisoprene.

Mots clés: Monomers; Nucleic acid structure; Polymers; Stress; Theoretical and computational chemistry

Domaines: Chimie-Physique [physics.chem-ph]

Gérald Munoz, Alain Dequidt, Nicolas Martzel, Ronald Blaak, Armel Mbiakop-Ngassa, et al.. Predicting Mechanical Constitutive Laws of Elastomers with Mesoscale Simulations. Macromolecules, 2022, 55, 5 (1487-1494), pp.acs.macromol.1c02076. ⟨10.1021/acs.macromol.1c02076⟩. ⟨hal-03579023⟩