标题： 一种用于模拟动态交联聚合物的债券交换算法 显示英文标题

标题： A bond swap algorithm for simulating dynamically crosslinked polymers

摘要： 包含共价自适应网络（CAN）的材料，例如动态硫化物，由于其自愈和刺激响应特性而受到广泛关注。 与直接交联系统不同，二价和多价系统需要一个尊重详细平衡的键交换算法，考虑系统中的多个平衡。 在这里，我们提出一个简单且稳健的算法来处理多价和多物种CAN系统中的键交换。 通过在蒙特卡罗移动的接受中包含一个偏差项，我们消除了键交换位点选择和多价性效应带来的不平衡，确保系统中所有物种的详细平衡。 显示英文摘要

摘要： Materials incorporating covalent adaptive networks (CAN), e.g., vitrimers, have received significant scientific attention due to their distinctive attributes of self-healing and stimuli-responsive properties. Different from direct crosslinked systems, bivalent and multivalent systems require a bond swap algorithm that respects detailed balance, considering the multiple equilibria in the system. Here we propose a simple and robust algorithm to handle bond swap in multivalent and multi-species CAN systems. By including a bias term in the acceptance of Monte Carlo moves, we eliminate the imbalance from the bond swap site selection and multivalency effects, ensuring the detailed balance for all species in the system.