A molecular dynamics study of enhanced dynamics and self‐healing processes in nano‐porous lithium metasilicate systems

Vitrimers are covalent network materials, comparable in structure to classical thermosets. Unlike normal thermosets, they possess a chemical bond swap mechanism that makes their structure dynamic and suitable for activated welding and even autonomous self-healing. The central question in designing such materials is the trade-off between autonomy and material stability: the swap mechanism facilitates the healing, but it also facilitates creep, which makes the perfectly stable self-healing solid a hard goal to reach. Here, we address this question for the case of self-healing vitrimers made from star polymers. Using coarse-grained molecular dynamics simulations, we studied the adhesion of two vitrimer samples and found that they bond together on timescales that are much shorter than the stress relaxation time. We showed that the swap mechanism allows the star polymers to diffuse through the material through coordinated swap events, but the healing process is much faster and does not depend on this mobility.

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Molecular dynamics simulations on self-healing behavior of ionene polymer-based nanostructured hydrogels

Polymer ◽

10.1016/j.polymer.2020.123072 ◽

2020 ◽

Vol 211 ◽

pp. 123072

Author(s):

Oscar Bertran ◽

César Saldías ◽

David Díaz Díaz ◽

Carlos Alemán

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Self Healing ◽

Dynamics Simulations ◽

Ionene Polymer

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Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular dynamics simulation

Frontiers of Structural and Civil Engineering ◽

10.1007/s11709-019-0579-6 ◽

2019 ◽

Vol 14 (1) ◽

pp. 109-122 ◽

Cited By ~ 3

Author(s):

Dongliang Hu ◽

Jianzhong Pei ◽

Rui Li ◽

Jiupeng Zhang ◽

Yanshun Jia ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Thermodynamic Parameters ◽

Crumb Rubber ◽

Dynamics Simulation ◽

Interface Properties ◽

Self Healing ◽

Modified Asphalt

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Molecular dynamics simulation insight into the temperature dependence and healing mechanism of an intrinsic self-healing polyurethane elastomer

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03013a ◽

2020 ◽

Vol 22 (31) ◽

pp. 17620-17631

Author(s):

Xianling Chen ◽

Jing Zhu ◽

Yanlong Luo ◽

Jun Chen ◽

Xiaofeng Ma ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Hydrogen Bonds ◽

Molecular Diffusion ◽

Healing Process ◽

The Self ◽

Dynamics Simulation ◽

Polyurethane Elastomer ◽

Self Healing ◽

Insight Into

The changes in the type and number of hydrogen bonds as well as the microscopic behavior of molecular diffusion in the self-healing process of polyurethane are revealed.

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