Modeling and Simulation of Vitrimers

Perego, Alessandro; Pandya, Harsh; Khabaz, Fardin

doi:10.1007/978-981-19-6038-3_8

Cited by 2 publications

(3 citation statements)

References 75 publications

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“…In past we 6,[34][35][36][37] and others have utilized coarsegrained models and successfully predicted relationships for the dynamic and rheological properties of vitrimers. 6,34,[38][39][40][41][42][43][44] We 34 showed that the dynamical relaxation time in vitrimer networks with a fast bond exchange rate follows an Arrhenius-like and WLF equation behaviors at high and low temperatures, respectively, consistent with experimental observations for epoxy 45 and poly(hexyl methacrylate) 46 vitrimers.…”

Section: Introductionmentioning

confidence: 99%

Stress‐induced dynamics of glassy vitrimers with fast bond exchange rate

Pandya,

Perego,

Khabaz

2023

J of Applied Polymer Sci

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Vitrimers are dynamic covalent networks, showing considerable promise in self‐healing and reprocessability applications. In this work, molecular simulations are used to study the shear stress‐induced dynamics of vitrimers in the glassy regime and compare their response with that of permanent networks, providing valuable insights into the macroscopic properties of these networks. Results show that vitrimers undergo bond exchange reactions induced by the application of the shear stress, and these events result in accelerated dynamics and subsequently, higher shear compliance of vitrimer compared to the thermoset. When the applied shear stress is high and deformation enters the nonlinear regime, the vitrimer network shows large shear creep compliance and enhanced non‐affine dynamics. Furthermore, the analysis of the self‐particle dynamics demonstrates that the dynamical behavior of vitrimers is highly heterogeneous at short observation times under low and intermediate stress values, while they become homogeneous in the regime of the shear compliance where it shows significantly higher compliance than the permanent network. The significance of the rate of deformation on the dynamics of glassy vitrimers is successfully demonstrated.

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Section: Introductionmentioning

confidence: 99%

Stress‐induced dynamics of glassy vitrimers with fast bond exchange rate

Pandya,

Perego,

Khabaz

2023

J of Applied Polymer Sci

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“…T v , is the dynamic exchangeable reaction and the most important characteristic temperature of networks because of its direct impact on vitrimer performance and reprocessing. [ 34 ] Ideally, various reversible bonds are used to create network designs with a cross‐linking‐like structures in the practical temperatures and uncross‐linking molecules during processing at high temperatures without loss of network integrity. Different factors, such as the chemistry of the monomer and crosslinker, number density of crosslinker, and the density of exchangeable bonds, dictate the T v .…”

Section: Introductionmentioning

confidence: 99%

“…Different factors, such as the chemistry of the monomer and crosslinker, number density of crosslinker, and the density of exchangeable bonds, dictate the T v . [22,35] Despite the usual methods that can be used to measure the T g , it is hard to detect the intrinsic T v . Exponentially, viscoelastic properties, dilatometry measurements, and aggregation-induced-emission (AIE) luminogens are the methods for determining the effects of these factors on T v .…”

Section: Introductionmentioning

confidence: 99%

Dynamic Crosslinking of Polyethylene by Hydrogen Bonding Grafted Motifs: A Molecular Dynamics Simulation Study

Hafezi,

Sharif

2023

Macro Chemistry & Physics

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The recyclability of polyethylene based is an important social and environmental issue. Dynamic crosslinking of polyethylene by multiple hydrogen bonding motifs provides an opportunity for complete recyclability. This approach is based on producing reversible covalent bonds in the crosslinking polyethylene networks to produce vitrimers. We employed molecular dynamics simulation to study the effect of mole percent of randomly grafted 1‐(7‐oxo‐7,8‐dihydro‐1,8‐naphthyridin‐2‐yl) poly(ethylene‐co‐(2‐hydroxyethyl methacrylate))s, ODIN‐PEHEMAs, on thermal stability of the vitrimers. The crosslinking nature and dynamics of these grafted polyethylene chains were analyzed focusing on free volume, specific volume, radial distribution function, and mean squared displacement. The addition of hydrogen bonding units increased the free volumes, but the mole percent of side chains was not enough to affect the dynamics of the main chains in vicinity of the glass transition temperature. The simulation results show that for 1.67‐mole percent of randomly grafted ODIN‐PEHEMAs, the mean squared displacement, MSD dramatically increases in vicinity of 312.5K, which is in good agreement with the experimental results due to the physical cross‐linking breakage at the room temperature. With increasing the mole percent of ODIN (4.33, 8.33, and 10.67 mole percent), the breakage of physical cross‐links shifted to higher temperatures.This article is protected by copyright. All rights reserved

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Modeling and Simulation of Vitrimers

Cited by 2 publications

References 75 publications

Stress‐induced dynamics of glassy vitrimers with fast bond exchange rate

Stress‐induced dynamics of glassy vitrimers with fast bond exchange rate

Dynamic Crosslinking of Polyethylene by Hydrogen Bonding Grafted Motifs: A Molecular Dynamics Simulation Study

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