NDLI: Microscopic dynamics and viscoelasticity of vitrimers

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Microscopic dynamics and viscoelasticity of vitrimers

Content Provider	Hyper Articles en Ligne (HAL)
Author	Perego, Alessandro Lazarenko, Daria Cloitre, Michel Khabaz, Fardin
Copyright Year	2022
Abstract	We implement a hybrid Molecular Dynamics /Monte Carlo simulation to study the microscopic dynamics and the macroscopic rheology of vitrimers with a fast bond exchange rate. We show that the linear viscoelastic properties and mean square displacement of the vitrimers collapse onto master curves by applying the same shift factors that follow the William-Landel-Ferry equation at low temperatures and Arrhenius-like behavior at high temperatures. The linkage between the microscopic dynamics and the linear rheology of vitrimers is established using the generalized Stokes-Einstein relationship, which efficiently extends the timescale of simulations and predicts the viscoelasticity. The values of the shift factors are related to the characteristic decay time of the intermediate scattering function which is accessible in scattering experiments. The same results hold in the case of an all-atom model of an ionic liquid. Our methodology provides a microscopic basis for the time-superposition principle and predicts the macroscopic rheology of thermo-rheologically simple vitrimers.
Related Links	https://hal.science/hal-03814498/file/Vitrimers%20Local%20Dynamics_%20with%20SI_August_10.pdf
ISSN	00249297
e-ISSN	15205835
DOI	10.1021/acs.macromol.2c00588
Journal	Macromolecules
Issue Number	17
Volume Number	55
Language	English
Publisher	HAL CCSD American Chemical Society
Publisher Date	2022-01-01
Access Restriction	Open
Subject Keyword	Viscoelasticity Microscopic dynamics Time-temperature superposition Covalent adaptable networks Thermoset Vitrimer Condensed Matter [cond-mat] Polymers Physics [physics] Chemical Sciences Soft Condensed Matter [cond-mat.soft]
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Chemical Engineering

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