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Etude des propriétés structurales, électroniques et vibrationnelles des verres et des nanostructures par simulation ab-initio
(9) Production(s) de l'année 2023
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Deformation and fracture of silicate glasses: New insights from atomistic simulations
Auteur(s): Kob W.
Conférence invité: GOMD 2023 (New Orleans, US, 2023-06-04)
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Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks 
Auteur(s): Sorichetti V., Ninarello A. S., Ruiz-Franco José, Hugouvieux Virginie, Zaccarelli Emanuela, Micheletti Cristian, Kob W., Rovigatti Lorenzo
(Article) Publié:
The Journal Of Chemical Physics, vol. 158 p.074905 (2023)
Texte intégral en Openaccess : 
Ref HAL: hal-04043309_v1
Ref Arxiv: 2211.04810
DOI: 10.1063/5.0134271
Ref. & Cit.: NASA ADS
Exporter : BibTex | endNote
Résumé: The elasticity of disordered and polydisperse polymer networks is a fundamental problem of soft matter physics that is still open. Here, we self-assemble polymer networks via simulations of a mixture of bivalent and tri- or tetravalent patchy particles, which result in an exponential strand length distribution analogous to that of experimental randomly cross-linked systems. After assembly, the network connectivity and topology are frozen and the resulting system is characterized. We find that the fractal structure of the network depends on the number density at which the assembly has been carried out, but that systems with the same mean valence and same assembly density have the same structural properties. Moreover, we compute the long-time limit of the mean-squared displacement, also known as the (squared) localization length, of the cross-links and of the middle monomers of the strands, showing that the dynamics of long strands is well described by the tube model. Finally, we find a relation connecting these two localization lengths at high density and connect the cross-link localization length to the shear modulus of the system.
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