基于分子动力学的ODOPB环氧树脂体系微观破坏行为摸拟

Simulation of microscopic fracture behavior of ODOPB epoxy resin based on molecular dynamics

将磷元素引入到环氧树脂体系可以有效改善其液氧相容性,但同时对其常低温力学性能的影响还有待研究。由于固化后的含磷环氧树脂体系具有复杂的无定形非晶交联网状结构,影响其力学性能的因素众多且相互关联,实验研究难以表征其微观破坏行为。本论文基于分子动力学(MD)研究,模拟出10-(2,5-二羟基苯基)-10-氢-9-氧杂-10-磷杂菲-10-氧化物(ODOPB)与环氧氯丙烷反应得到的环氧树脂与固化剂4,4'-二氨基二苯甲烷(DDM)的固化交联过程,计算了该树脂体系的热力学参数与微观破坏行为,揭示其断裂过程下的微观力学响应机制,并与2wt%含磷量下的ODOPB改性环氧树脂体系进行对比。分析结果为耐极端环境高性能环氧树脂与复合材料的设计与性能优化提供参考。

Adding phosphorus to the epoxy resin system could effectively improve its liquid oxygen compatibility.Anyway,the research about mechanical properties of such epoxy resin system containing phosphorus was absent.Since the cured phosphorus-containing epoxy resin system had a complex and amorphous interlaced network structure,and there were many interrelated factors affecting its mechanical properties,it was difficult to demonstrate the microscopic fracture behavior by experiments.In the present paper,based on molecular dynamics(MD)research,the curing and cross-linking process of epoxy resin containing phosphorus synthesized from 10-(2,5-dihydroxyphenyl)-10-hydro-9-oxa-10-phosphaphenanthrene-10-oxide(ODOPB)and epichlorohydrin and 4,4'-diaminodiphenylmethane(DDM)was simulated.The thermodynamic parameters and microscopic failure behavior of the resin system were calculated,and the micromechanical response mechanism under the fracture process was revealed.And the results were compared with another phosphorus containing epoxy resin system(ODOPB modified epoxy)with 2wt%phosphorus content.The analysis results provide a reference for the design and performance optimization of high-performance epoxy composites with extreme environment resistance.