Molecular Dynamics Simulation of the Influence of Functionalized Doping on Thermodynamic Properties of Cross-Linked Epoxy/Carbon Nanotube Composites
Ding Mi1, Zou Liang1, Zhang Li1, Zhao Tong1, Li Qingmin2
1. School of Electrical Engineering Shandong University Jinan 250061 China; 2. The State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources North China Electric Power University Beijing 102206 China
Abstract：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 69.47K, and EP/AFCNT8, which is only inferior to EP/HFCNT8, has a conversion temperature of 58.97K. EP/CFCNT8 has the most significant increase in bulk modulus and Young's modulus at 400K, 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.
丁咪, 邹亮, 张黎, 赵彤, 李庆民. 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[J]. 电工技术学报, 2021, 36(23): 5046-5057.
Ding Mi, Zou Liang, Zhang Li, Zhao Tong, Li Qingmin. Molecular Dynamics Simulation of the Influence of Functionalized Doping on Thermodynamic Properties of Cross-Linked Epoxy/Carbon Nanotube Composites. Transactions of China Electrotechnical Society, 2021, 36(23): 5046-5057.
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2021, Vol. 36 
