功能化掺杂对交联环氧树脂/碳纳米管复合材料热力学性能影响的分子动力学模拟  

Molecular Dynamics Simulation of the Influence of Functionalized Doping on Thermodynamic Properties of Cross-Linked Epoxy/Carbon Nanotube Composites

作　　者：丁咪 邹亮[1] 张黎[1] 赵彤[1] 李庆民 Ding Mi;Zou Liang;Zhang Li;Zhao Tong;Li Qingmin(School of Electrical Engineering Shandong University,Jinan 250061 China;The State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources North China Electric Power University,Beijing 102206 China)

机构地区：[1]山东大学电气工程学院,济南250061 [2]新能源电力系统国家重点实验室(华北电力大学),北京102206

出　　处：《电工技术学报》2021年第23期5046-5057,共12页Transactions of China Electrotechnical Society

基　　金：国家自然科学基金资助项目(51737005,51977122)。

摘　　要：为探究不同功能化碳纳米管掺杂对环氧树脂/碳纳米管复合材料热力学性能的影响,基于分子动力学模拟方法,建立掺杂功能化碳纳米管(CNT)的环氧树脂(EP)基纳米复合材料:纯环氧树脂模型及分别掺杂未功能化、氨基功能化、羧基功能化和羟基功能化的七种EP/CNT模型(其中,功能化CNT分别接枝4或8个官能团)。基于上述模型,在LAMMPS下计算热扩散系数(热导率和比热容)、玻璃转化温度及力学性能。结果表明,掺杂碳纳米管的环氧树脂纳米复合材料的各性能都有不同程度的提升,掺杂接枝8个官能团碳纳米管的EP/CNT性能提升均明显高于掺杂接枝4个相对应官能团EP/CNT的性能。其中,EP/AFCNT8在热导率、热扩散系数及力学性能上提升最明显,整体热导率和热扩散系数分别提升了54.92%和67.30%;EP/HFCNT8具有最大玻璃转化温度,提升幅度为69.47K,EP/AFCNT8提升幅度仅次于EP/HFCNT8,为58.97K。在400K时,EP/CFCNT8具有体积模量和杨氏模量最明显的提升,分别为52.4%、35.5%;因为氨基与环氧基体的交联反应,EP/AFCNT8各模量整体上提升较为明显,可更好地保持良好的力学性能。To explore the effect of carbon nanotube functional doping on the thermodynamic properties of epoxy resin/carbon nanotube nanocomposites, based on the molecular dynamics simulation method, epoxy resin(EP) group nanocomposites doped with functionalized carbon nanotube(CNT) were designed, i.e., pure epoxy resin(EP/neat) model and 7 doped EP/neat models. The doped EP/neat models include doped un-functionalized, amino amine functionalized, carboxyl functionalized, and hydroxyl functionalized CNT models, wherein the functionalized CNTs are grafted four or eight functional groups.Accordingly, the thermal diffusion coefficient(thermal conductivity and specific heat capacity), glass conversion temperature and mechanical properties were calculated under LAMMPS. The results show that the physical properties of epoxy resin nanocomposites doped with carbon nanotubes are improved to different degrees, and the properties of EP/CNTs doped with eight functional groups are better than those of EP/CNTs doped with four corresponding functional groups. EP/AFCNT8 has the most obvious improvement in thermal conductivity, thermal diffusion coefficient and mechanical properties. The overall thermal conductivity and thermal diffusion coefficient increase by 54.92% and 67.30%, respectively.EP/HFCNT8 has the highest glass conversion temperature with an increase of 69.47 K, and EP/AFCNT8,which is only inferior to EP/HFCNT8, has a conversion temperature of 58.97 K. EP/CFCNT8 has the most significant increase in bulk modulus and Young’s modulus at 400 K, which are 52.4% and 35.5%,respectively. Due to the cross-linking reaction between amino group and epoxy matrix, the increase in the modulus of EP/AFCNT8 is more obvious, which can better maintain good mechanical properties.

关 键 词：环氧树脂 功能化碳纳米管 热扩散系数 玻璃转化温度 力学性能 分子动力学模拟 

分 类 号：TM215.92[一般工业技术—材料科学与工程]