Effect of network defects on the microscopic dynamics of vitrimers

A significant amount of scientific and technological emphasis has been given to the problem of recycling and reprocessing permanently crosslinked polymers known as thermosets. Vitrimers provide a sound solution to this problem owing to their ability to undergo topology rearrangements under a thermal stimulus. The presence of a dynamic covalently bonded network combines the strength of thermosets with the re-processibility of thermoplastics. Nevertheless, there is a gap in the literature on understanding the effects of factors such as bond exchange dynamics and defects in the network structure on the said topological alterations. In this study, we will use a hybrid molecular dynamics-Monte Carlo simulation to investigate the effects of various degrees of defects on the microscopic dynamics of the vitrimer matrix. The correlations between the network defects and the topology freezing temperature will be studied using the volumetric properties of the systems. Then the value of topology freezing temperature will be related to the microscopic dynamics of the network that will be characterized using the mean squared displacement and van Hove autocorrelation function of the crosslinking beads.