Four crosslinked epoxies, agented by ODA, SDA, DDS, and SSDDS, were constructed, followed by DFT calculations and MD simulations to assist the selection of coatings for the quick repairment of GIL. The DFT-based ground-state charge density results indicate that the core group and molecular length impact the reactivity of diamine curing agents. Based on the MD simulations, the key physical properties were predicted. The glass transition temperatures, in the narrow range from 374 to 396 K, of epoxies crosslinked by various agents, are close, owing to the similar polymer network-determine crystallinity. SDA cured epoxy model with the lowest Young’s module, which is only 1.877 GPa, shows the best elastic behaviors under the action of axial mechanical stresses. The fractional free volume of the crosslinked epoxies, no more than 10⁻⁵ Pa cm²/s, is small enough to forbid the motion of SF₆ inside, leading to low permeability. Furthermore, the results indicated that the SDA crosslinked epoxy model had the most prominent effects. Therefore, the SDA may be an effective curing agent for the epoxy coating in the GIL quick repairing application.

构造了四种交联的环氧树脂，分别由ODA，SDA，DDS和SSDDS代理，然后进行DFT计算和MD模拟，以帮助选择用于快速修复GIL的涂层。基于DFT的基态电荷密度结果表明，核心基团和分子长度会影响二胺固化剂的反应性。根据MD模拟，预测了关键的物理性能。由于相似的聚合物网络决定了结晶度，通过各种试剂交联的环氧树脂的玻璃化转变温度在374至396 K的狭窄范围内，接近。具有最低杨氏模量（仅为1.877 GPa）的SDA固化环氧树脂模型在轴向机械应力的作用下显示出最佳的弹性行为。交联环氧树脂的自由体积分数，不超过10^-5 Pa cm ² / s小到足以阻止SF ₆在内部运动，从而导致低渗透性​​。此外，结果表明，SDA交联环氧模型具有最突出的作用。因此，在GIL快速修复应用中，SDA可能是环氧涂料的有效固化剂。