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.

Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks / Sorichetti, Valerio; Ninarello, Andrea; Ruiz-Franco, José; Hugouvieux, Virginie; Zaccarelli, Emanuela; Micheletti, Cristian; Kob, Walter; Rovigatti, Lorenzo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 158:7(2023), p. 074905. [10.1063/5.0134271]

Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks

Sorichetti, Valerio
Primo
;
Zaccarelli, Emanuela;Micheletti, Cristian;Kob, Walter;Rovigatti, Lorenzo
Ultimo
2023

Abstract

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.
2023
polymer networks, molecular dynamics
01 Pubblicazione su rivista::01a Articolo in rivista
Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks / Sorichetti, Valerio; Ninarello, Andrea; Ruiz-Franco, José; Hugouvieux, Virginie; Zaccarelli, Emanuela; Micheletti, Cristian; Kob, Walter; Rovigatti, Lorenzo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 158:7(2023), p. 074905. [10.1063/5.0134271]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1677870
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