超支化环氧树脂复合材料力学性能分子模拟  

Molecular Simulation of Mechanical Properties of Hyperbranched Epoxy Resin Composites

作　　者：王瑜[1] 陈苏芳[1] 张道洪[2] 杨犁[1] WANG Yu;CHEN Sufang;ZHANG Daohong;YANG Li(Key Laboratory of Green Chemical Process of Ministry of Education,Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei Province,School of Chemical Engineering and Pharmacy,Wuhan Institute of Technology,Wuhan 430205,China;Key Laboratory of Hubei R&D Center of Hyperbranched Polymers Synthesis and Applications,School of Chemistry and Materials Science,South-Central Minzu University,Wuhan Hubei 430074,China)

机构地区：[1]武汉工程大学绿色化工过程教育部重点实验室,湖北省新型反应器与绿色化学工艺重点实验室,化工与制药学院,武汉430205 [2]中南民族大学超支化聚合物合成与应用技术湖北省工程研究中心,化学与材料科学学院,武汉430074

出　　处：《华东理工大学学报(自然科学版)》2025年第2期197-208,共12页Journal of East China University of Science and Technology

基　　金：武汉工程大学第14届研究生创新基金(CX2022004)。

摘　　要：采用分子动力学(MD)模拟手段,研究了以双酚A二缩水甘油醚(DGEBA)支链分子和六氢均三嗪超支化环氧树脂(HHTE1)超支化分子作为改性剂的环氧树脂复合材料,预测了材料三维结构和支链的改变其对力学性能的影响。结果表明,二维平面材料的弹性模量(E)、体积模量(K)、剪切模量(G)均大于一维线性结构材料的对应值(分别高出0.52%~1.61%、0.28%~1.04%、1.01%~2.89%);三维立体结构较二维平面结构材料的E、K、G分别减少1.52%~3.33%、1.05%~4.35%、2.30%~3.13%。与DGEBA支链相比,HHTE1支链交联改性材料的E、K、G均有明显提升(分别提升5.56%~11.90%,4.86%~10.86%、5.59%~10.74%)。本文构建的材料模型为晶体有序排列材料,研究其各向异性的力学性能发现,空间位阻与支链相互作用分别主导力学性能变化,其Ex、Ez、G(010)受支链作用和主链取向改变的影响,Ey、G(100)、G(001)受空间位阻作用。This research employed molecular dynamics(MD)simulations to study the modification of epoxy resin composite materials using bisphenol A diglycidyl ether(DGEBA)branched molecules and hexahydrotriazine hyperbranched epoxy resin(HHTE1)molecules.The objective was to analyze the impact of structural dimensionality as well as alterations in branching of the material on its mechanical properties.Comparing to those of linear structures(PL),the Young's modulus(E),bulk modulus(K)and shear modulus(G)of two-dimensional planar materials(PN)slightly increased by 0.52%—1.61%,0.28%—1.04%,and 1.01%—2.89%,respectively.In contrast,transitioning from PN to three-dimensional structures(PF)resulted in decreases in E,K,and G by about 1.52%—3.33%,1.05%—4.35%,and 2.30%—3.13%,respectively.Comparatively,materials modified with HHTE1 hyperbranched molecules exhibited significantly improved mechanical properties with the E,K,and G enhanced by about 5.56%—11.90%,4.86%—10.86%and 5.59%—10.74%,respectively,compared to those with DGEBA branching.The materials model established in this study was verified to follow a crystalline ordered arrangement,suggesting that its anisotropic mechanical properties were influenced by spatial hindrance and branching interactions.Changes in branching affected main chain orientation,crosslinking points,and spatial hindrance concurrently in the three-dimensional space.Specifically,Ex,Ez,and G(010)were impacted by branching and alterations in main chain orientation,and Ey,G(100),and G(001)were influenced by spatial hindrance.

关 键 词：超支化分子 环氧树脂 分子动力学模拟 力学性能 物化性质 复合材料 

分 类 号：TQ317.3[化学工程—高聚物工业]