【摘要】 通过化学改性的方式在环氧树脂里面引入磷元素可以有效提高其液氧相容性，但这同时也会改变环氧树脂的化学特性，而关于化学特性的变化还有待研究。由于实验研究难以表征相关化学特性，采用密度泛函理论(DFT)对10-(2,5-二羟基苯基)-10-氢-9-氧杂-10-磷杂菲-10-氧化物(ODOPB)改性环氧树脂分子的化学特性做了深入研究。为了分析在环氧树脂分子上枝接ODOPB官能团对其化学特性的影响，同时还研究了未改性环氧树脂分子的相关特性并进行对比。研究结果发现，ODOPB改性后环氧树脂分子主链上的键解离能和拉普拉斯键级都有所增加，分子表面静电势和平均局部离子化能的最大值有所降低，表明枝接ODOPB可以提高环氧树脂的热稳定性，并有助于提高其液氧相容性。研究为从分子层面研究ODOPB改性环氧树脂的液氧相容机理提供了理论基础。更多还原

【Abstract】 The introduction of phosphorus elements inside the epoxy resin by chemical modification can effectively improve its liquid oxygen compatibility, and this will also change the chemical properties of the epoxy resin, but the change of chemical properties remains to be studied. Since it is difficult to characterize some chemical properties in experimental studies, this paper made an in-depth study of the chemical properties of 10-(2,5-dihydroxyphenyl)-10-hydro-9-oxa-10-phospha-phenanthrene-10-oxide(ODOPB) modified epoxy resin molecules based on the density functional theory(DFT). In order to analyze the effect of chemical properties on grafting ODOPB functional groups into the epoxy resin molecules, the relevant properties of unmodified epoxy resin molecules were also studied and compared. The results showed that the bond dissociation energy and Laplace bond order on the main chain of the epoxy resin molecule increased after ODOPB modification, and the maximum values of the electrostatic potential and average local ionization energy decreased, indicating that grafting ODOPB can improve the thermal stability and liquid oxygen compatibility of the epoxy resin. This study provides the theoretical basis for the study of the ODOPB modified epoxy resin liquid oxygen compatibility mechanism on the molecular level.更多还原