A multiscale simulation strategy was proposed to study the curing reaction on the network formation and corresponding mechanical properties of a bio-based epoxy resin composite. The crosslinking process of the system to form an epoxy network structure was reproduced on the mesoscopic scale by the dissipative particle dynamics simulation coupled with a curing reaction model. The density functional theory (DFT)-based method, IRC and relaxed potential energy surface scanning calculations were combined with the reverse mapping operations in order to improve the overall quality the reverse mapped structures. Finally, molecular dynamics simulations were performed on the atomistic level to analyze the mechanical properties, the volume shrinkage and the glass transition of the bio-based epoxy resin system, etc. This multiscale simulation strategy can provide as a possible investigation scheme for the subsequent improvement and design of bio-based epoxy resin composite materials.

提出了一种多尺度模拟策略来研究固化反应对生物基环氧树脂复合材料的网络形成和相应的力学性能。通过耗散粒子动力学模拟结合固化反应模型，在细观尺度上再现了系统形成环氧树脂网络结构的交联过程。将基于密度泛函理论（DFT）的方法、IRC和松弛势能表面扫描计算与反向映射操作相结合，以提高反向映射结构的整体质量。最后，在原子水平上进行分子动力学模拟，分析了生物基环氧树脂体系的力学性能、体积收缩率和玻璃化转变等。