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Materials incorporating covalent adaptive networks (CAN), e.g., vitrimers,have received significant scientific attention due to their distinctiveattributes of self-healing and stimuli-responsive properties. Different fromdirect crosslinked systems, bivalent and multivalent systems require a bondswap algorithm that respects detailed balance, considering the multipleequilibria in the system. Here we propose a simple and robust algorithm tohandle bond swap in multivalent and multi-species CAN systems. By including abias term in the acceptance of Monte Carlo moves, we eliminate the imbalancefrom the bond swap site selection and multivalency effects, ensuring thedetailed balance for all species in the system.

A bond swap algorithm for simulating dynamically crosslinked polymers