Ji Longcheng, Chen Lijia, Lin Li, Wang Shijie
School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870, China.
School of Mechanical Engineering, Shenyang University of Technology, Shenyang 110870, China.
Polymers (Basel). 2022 Mar 24;14(7):1307. doi: 10.3390/polym14071307.
A comprehensive study on the mechanical properties of a pure carbon nanotube (PCNT)/nitrile butadiene rubber (NBR) composite and an amide-functionalized carbon nanotube (CONH-CNT)/nitrile butadiene rubber (NBR) composite was carried out using molecular dynamics (MDs) simulations at different temperatures. The effects of temperature on the mechanical properties, fractional free volume (FFV), MSD, dipole autocorrelation function, number of hydrogen bonds of PCNT composites, and functionalized CNT composites were analyzed and compared, and the pull-out behavior of the composites under different condition temperatures was simulated. The enhancement mechanism of the interface interaction between the functionalized carbon nanotubes and the NBR matrix was explained from an atomic point of view. The results show that, due to the existence of hydrogen bonds, higher interfacial binding energies were formed between PCNT and NBR, and FFVs and MSDs were restricted at each temperature, with the mechanical properties of the composites being improved by 5.02-25.93%.
利用分子动力学（MDs）模拟在不同温度下对纯碳纳米管（PCNT）/丁腈橡胶（NBR）复合材料和酰胺功能化碳纳米管（CONH-CNT）/丁腈橡胶（NBR）复合材料的力学性能进行了全面研究。分析并比较了温度对PCNT复合材料和功能化碳纳米管复合材料的力学性能、自由体积分数（FFV）、均方位移（MSD）、偶极自相关函数、氢键数量的影响，并模拟了不同条件温度下复合材料的拔出行为。从原子角度解释了功能化碳纳米管与NBR基体之间界面相互作用的增强机制。结果表明，由于氢键的存在，PCNT与NBR之间形成了更高的界面结合能，且在各温度下FFV和MSD均受到限制，复合材料的力学性能提高了5.02-25.93%。
