Self-healing and thermal transport behavior in catalytic vitrimer-graphene composite

Abstract

Vitrimers are a distinct category of polymers that could conduct dynamic cross-linking in response to temperature stimuli. In this work, using a molecular dynamics simulation model, we explore self-healing and the thermal transport behavior of vitrimer-graphene composites to overcome its inherent slow self-healing process. The temperature-dependent reversible cross-link mechanisms, which possess the capacity to dynamically modify the mechanical properties of these substances, are studied by explicitly integrating the temperature-dependent reaction probabilities. This modeling approach efficiently predict the changes in the mechanical properties of vitrimers when undergoing temperature cycling both above and below the topological freezing point, as well as the damage healing and subsequent recuperation of mechanical behaviors. The heat transport behavior of the graphene-vitrimer composite is investigated using non-equilibrium molecular dynamics in conjunction with self-healing models. The thermal conductivity of vitrimer-graphene composites, calculated by including a bilayer graphene sheet with varied flake size and interlayer spacings, exhibits a considerable enhancement as compared to standalone vitrimers. Notably, the thermal conductivity is subject to change when the separation distance changes. These results shed light on the self-healing and heat transmission in vitrimer and open the door to possible applications in several fields, including electronics, energy efficiency, aerospace, and materials research.