Kang Jingtian, Wang Changguo, Li Defeng, He Ge, Tan Huifeng
Center for Composite Materials, Harbin Institute of Technology, Harbin, 150001, China.
Phys Chem Chem Phys. 2015 Jul 7;17(25):16519-16524. doi: 10.1039/c5cp01984b. Epub 2015 Jun 8.
In this paper, the nanoscale crosslinking process of thermoset polymer is studied using all-atom molecular dynamics. Based on the crosslinking simulations, the elastic properties of typical E51/593 thermoset polymer are predicted and verified by tensile experiments within a 10% error. The proposed method reveals a reliable understanding of the nanoscale crosslinking reactions occurring in thermoset polymers. Changes in system energy and overall density distribution, as well as the quantification of bond formation, yield a better insight into thermoset crosslinking that would be difficult to obtain through experimentation. The results give us confidence in realizing the virtual design of thermosets leading to tunable properties.
在本文中，使用全原子分子动力学研究了热固性聚合物的纳米级交联过程。基于交联模拟，预测了典型E51/593热固性聚合物的弹性性能，并通过拉伸实验进行了验证，误差在10%以内。所提出的方法揭示了对热固性聚合物中发生的纳米级交联反应的可靠理解。系统能量和整体密度分布的变化，以及键形成的量化，使我们能够更好地洞察热固性交联，而这通过实验很难获得。这些结果让我们有信心实现热固性材料的虚拟设计，从而实现性能的可调谐。
