Department of Materials Science and Technology, Graduate School of Tokyo University of Science, Tokyo 125-8585, Japan.
Research Institute for Science & Technology, Tokyo University of Science, Tokyo 125-8585, Japan.
Molecules. 2023 Mar 17;28(6):2736. doi: 10.3390/molecules28062736.
A novel algorithm for covalent bond dissociation is developed to accurately predict fracture behavior of thermosetting polymers via molecular dynamics simulation. This algorithm is based on the Monte Carlo method that considers the difference in local strain and bond-dissociation energies to reproduce a thermally activated process in a covalent bond dissociation. This study demonstrates the effectiveness of this algorithm in predicting the stress-strain relationship of fully crosslinked thermosetting polymers under uniaxial tensile conditions. Our results indicate that the bond-dissociation energy plays an important role in reproducing the brittle fracture behavior of a thermosetting polymer by affecting the number of covalent bonds that are dissociated simultaneously.
开发了一种新的共价键断裂算法，通过分子动力学模拟准确预测热固性聚合物的断裂行为。该算法基于蒙特卡罗方法，考虑局部应变和键断裂能的差异，以再现共价键断裂中的热激活过程。本研究表明，该算法在预测完全交联热固性聚合物在单轴拉伸条件下的应力-应变关系方面是有效的。我们的结果表明，键断裂能通过影响同时断裂的共价键数量，在再现热固性聚合物的脆性断裂行为方面起着重要作用。
