A Molecular Dynamics Modeling Framework for Shape Memory Vitrimers

Document Type

Article

Publication Date

1-1-2025

Abstract

Vitrimers with self-healing, recycling, and remolding capabilities are changing the paradigm for thermoset polymer design. In the past several years, vitrimers that exhibit shape memory effects and are curable by ultraviolet (UV) light have made significant progress in the realm of 4D printing. Herein, we report a molecular dynamics (MD) modeling framework to model UV curable shape memory vitrimers. We used our framework and compared our modeling results with one UV curable shape memory vitrimer found in the literature, bisphenol A glycerolate dimethacrylate. The comparison showed reasonable agreement between the modeling and experimental results in terms of thermomechanical and shape memory properties, along with self-healing efficiency. It was found that during recycling, it was important for the network to percolate through a majority of the system to get reasonably high recovery stress and recycling efficiency. Once this was achieved, a topological descriptor that was found to represent the compactness of the network was identified as having a very high correlation with recovery stress and recycling efficiency for networks that percolated 70% or more of the monomers in a system.

Publication Source (Journal or Book title)

Journal of Polymer Science

First Page

9

Last Page

19

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