论文标题
使用具有动态交联能力的分子动力学对玻璃二聚体的自我修复行为进行建模
Modeling Self-Healing Behavior of Vitrimers using Molecular Dynamics with Dynamic Cross-Linking Capability
论文作者
论文摘要
玻璃体是在热刺激下进行动态交联的一类特殊聚合物。可以利用它们交换共价键的能力，以减轻复合材料中的损害或实现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对玻璃体中动态交联反应进行建模的主要挑战。在加热过程中，动态键交换反应概率的变化及其对扩张和机械响应的影响首次在大型分子动力学模拟中模拟。热循环下损伤的愈合是用自我修复之前和之后预测的机械性能计算的。
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.
