Abstract Scope |
Vitrimers, an emerging class of polymer materials, possess inherent self-healing properties and improved endurance, which are crucial for preserving structural integrity and assuring long-lasting performance in aerospace applications. Nevertheless, a notable obstacle associated with vitrimer materials is their slow response time. Mxene, a two-dimensional variant of transitional metal carbide, possesses remarkable attributes and can be integrated into vitrimer composites to augment their properties and potentially expedite their response time. By incorporating mxene into vitrimer composites, there is a possibility of enhancing mechanical characteristics, such as rigidity and durability. In addition, mxene demonstrates exceptional thermal conductivity, which enhances the effectiveness of heat transfer in composite materials. However, it is essential to have a comprehensive comprehension of thermal behaviors in order to ascertain the ideal concentration of mxene and processing conditions for improving response times in mxene composite vitrimers. This work investigates the self-healing and thermal transport properties of mxene composite vitrimers through the use of a molecular dynamics simulation model. 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 facilitates to precisely replicate 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. In addition, we investigate the heat transfer characteristics of mxene-vitrimer composites by employing nonequilibrium molecular dynamics in conjunction with self-healing models. |