We report a versatile computational procedure for making and testing dual-cured thermosets based on a sequential chain-growth polymerization mechanism and step-growth polymerization mechanism, applicable to the generation of dual-cured thermosets with tunable macroscopic properties. The first stage involves a chain-growth polymerization of glycidyl methacrylate (GMA) monomers in the presence of hardeners, and the second stage is based on the step-growth polymerization of the epoxide bearing side chains of the polymerized GMA, p(GMA), with amine groups of the hardeners with various architecture and functionality, namely diethylenetriamine (DETA), isophoronediamine (IPDA), tris(2-aminoethyl)amine (TREN), and diethyltoluenediamine (DETDA). The mobility of the hardener in the once-cured samples determined the final density of the dual-cured samples. The faster the hardener is in the sample, the higher is the density of the dual-cured sample. Mechanical properties of the dual-cured samples showed a dependence on the architecture of hardener. The samples cured with linear aliphatic amines (DETA and TREN) obtained smaller Young’s modulus values compared with the samples cured with cyclic (aliphatic or aromatic) amines (IPDA and DETDA).

中文翻译：

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基于甲基丙烯酸缩水甘油酯和具有各种结构和功能的固化剂的双固化热固性材料的原子建模

我们报告了一种基于顺序链增长聚合机制和逐步增长聚合机制的用于制造和测试双固化热固性材料的通用计算程序，适用于生成具有可调宏观特性的双固化热固性材料。第一阶段涉及甲基丙烯酸缩水甘油酯 (GMA) 单体在硬化剂存在下的链增长聚合，第二阶段基于带有聚合 GMA 侧链的环氧化物 p(GMA) 的逐步增长聚合，具有各种结构和功能的固化剂的胺基团，即二亚乙基三胺（DETA）、异佛尔酮二胺（IPDA）、三（2-氨基乙基）胺（TREN）和二乙基甲苯二胺（DETDA）。固化剂在一次固化样品中的流动性决定了双重固化样品的最终密度。固化剂在样品中的速度越快，双固化样品的密度就越高。双固化样品的机械性能取决于固化剂的结构。与使用环状（脂肪族或芳香族）胺（IPDA 和 DETDA）固化的样品相比，使用线性脂肪胺（DETA 和 TREN）固化的样品获得更小的杨氏模量值。