scholarly journals Swap-Driven Self-Adhesion and Healing of Vitrimers

Coatings ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 114 ◽  
Author(s):  
Simone Ciarella ◽  
Wouter Ellenbroek
Keyword(s):  
Molecular Dynamics ◽  
Relaxation Time ◽  
Stress Relaxation ◽  
Healing Process ◽  
Star Polymers ◽  
Coarse Grained ◽  
Self Healing ◽  
Central Question ◽  
Trade Off ◽  
Dynamics Simulations

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.

scholarly journals Swap-Driven Self-Adhesion and Healing of Vitrimers

2019 ◽  
Author(s):  
Simone Ciarella ◽  
Wouter G. Ellenbroek
Keyword(s):  
Molecular Dynamics ◽  
Relaxation Time ◽  
Stress Relaxation ◽  
Healing Process ◽  
Star Polymers ◽  
Coarse Grained ◽  
Self Healing ◽  
Central Question ◽  
Trade Off ◽  
Dynamics Simulations

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 study the adhesion of two vitrimer samples and find that they bond together on timescales that are much shorter than the stress relaxation time. We show 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.

What can we Learn from Molecular Dynamics Simulations of Macromolecular Liquids?

1989 ◽  
Vol 177 ◽  
Author(s):  
Gary S. Grest ◽  
Kurt Kremer ◽  
Michael Murat
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Star Polymers ◽  
Coarse Grained ◽  
Linear Polymers ◽  
Coarse Grained Model ◽  
Percolation Clusters ◽  
Large Systems ◽  
Dynamics Simulations

ABSTRACTWe describe how molecular dynamics simulations for a relatively simple coarse grained model can be very useful for investigating the static and dynamic properties of polymers and other macromolecular liquids. We show that it is important to use a simplified coarse grained model instead of a detailed microscopic model if one is interested in studying on modern supercomputers large systems which also relax slowly. As examples we present results for isolated star polymers with f-arms and diluted gelation/percolation clusters. We find in agreement with recent neutron scattering experiments that diluted percolation clusters swell and that their fractal dimension is reduced from 2.5 to 2. We also discuss our results for a dense melt of entangled linear polymers to show that the method is effective at high density. Our results for the entangled melt cover the crossover from Rouse to reptation and strongly support the concept of reptation.

scholarly journals Stretch/orientation Induced Acceleration in Stress Relaxation in Coarse-grained Molecular Dynamics Simulations

2013 ◽  
Vol 41 (1) ◽  
pp. 35-37 ◽  
Author(s):  
Yuichi Masubuchi ◽  
Takatoshi Yaoita ◽  
Yumi Matsumiya ◽  
Hiroshi Watanabe ◽  
Giovanni Ianniruberto ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Stress Relaxation ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Stretch Orientation ◽  
Coarse Grained Molecular Dynamics

Parameterization of Divalent Cations for Coarse-Grained Simulations

2020 ◽  
Author(s):  
Florencia Klein ◽  
Daniela Cáceres-Rojas ◽  
Monica Carrasco ◽  
Juan Carlos Tapia ◽  
Julio Caballero ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Divalent Cations ◽  
Computational Cost ◽  
Data Bank ◽  
Coarse Grained ◽  
Interaction Parameters ◽  
Dynamics Simulations ◽  
Dynamical Description

<p>Although molecular dynamics simulations allow for the study of interactions among virtually all biomolecular entities, metal ions still pose significant challenges to achieve an accurate structural and dynamical description of many biological assemblies. This is particularly the case for coarse-grained (CG) models. Although the reduced computational cost of CG methods often makes them the technique of choice for the study of large biomolecular systems, the parameterization of metal ions is still very crude or simply not available for the vast majority of CG- force fields. Here, we show that incorporating statistical data retrieved from the Protein Data Bank (PDB) to set specific Lennard-Jones interactions can produce structurally accurate CG molecular dynamics simulations. Using this simple approach, we provide a set of interaction parameters for Calcium, Magnesium, and Zinc ions, which cover more than 80% of the metal-bound structures reported on the PDB. Simulations performed using the SIRAH force field on several proteins and DNA systems show that using the present approach it is possible to obtain non-bonded interaction parameters that obviate the use of topological constraints. </p>

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

Effect of geometry on stress relaxation in InAs∕GaAs rectangular nanomesas: Multimillion-atom molecular dynamics simulations

2005 ◽  
Vol 98 (11) ◽  
pp. 114313 ◽  
Author(s):  
Maxim A. Makeev ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Priya Vashishta ◽  
Anupam Madhukar
Keyword(s):  
Molecular Dynamics ◽  
Stress Relaxation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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