基于动态交联能力的分子动力学模拟玻璃聚合物的自修复行为
Modeling Self-Healing Behavior of Vitrimers using Molecular Dynamics with Dynamic Cross-Linking Capability
摘要：
玻璃聚合物是一类特殊的聚合物，在热刺激下发生动态交联。它们交换共价键的能力可以用来减轻复合材料的损坏或实现可回收的航空航天复合材料。这项工作解决了主要的挑战建模动态交联反应在vitrimers在热机械加载。首次在大规模分子动力学模拟中模拟了加热过程中动态键交换反应几率的变化及其对热力学和力学响应的影响。热循环下的损伤愈合计算与预测的机械性能之前和之后的自我愈合。
英文摘要：
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.
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