Vitrimers are a special class of polymers that undergo dynamic cross-linking under thermal stimuli. Their ability to exchange covalent bonds can be harnessed to mitigate damage in a composite or to achieve recyclable aerospace composites. This work addresses the primary challenge of modeling dynamic cross-linking reactions in vitrimers during thermomechanical loading. Dynamic bond exchange reaction probability change during heating and its effect on dilatometric and mechanical response are simulated for the first time in large scale molecular dynamics simulations. Healing of damage under thermal cycling is computed with mechanical properties predicted before and after self–healing.

搪瓷是一类特殊的聚合物，在热刺激下会发生动态交联。可以利用它们交换共价键的能力来减轻复合材料的损坏或获得可回收的航空航天复合材料。这项工作解决了在热机械加载过程中模拟微粉中动态交联反应的主要挑战。在大规模分子动力学模拟中，首次模拟了加热过程中动态键交换反应的概率变化及其对膨胀和力学响应的影响。热循环下的损伤修复是通过自我修复之前和之后预测的机械性能来计算的。