高电压技术2025，Vol.51Issue(6)：2691-2701,11.DOI:10.13336/j.1003-6520.hve.20241855
硅烷偶联剂改性SiO2对聚丙烯纳米复合材料性能影响的分子动力学模拟
Molecular Dynamics Simulation of the Effect of Silane Coupling Agent Modified SiO2 on the Properties of Polypropylene Nanocomposites
摘要
Abstract
Silane coupling agents are widely used to improve the compatibility between nanoparticles and polymers.In this paper,the effects of nano-SiO2 modified by KH550,KH560 and KH792 silane coupling agents on the properties of polypropylene composites are studied by molecular dynamics simulation.The effects of coupling agent on the thermal,mechanical and electrical properties of polypropylene nanocomposites are discussed by analyzing the cohesive energy density,binding energy,free volume,and rotation radius.The results show that the thermal,mechanical and electrical properties of polypropylene nanocomposites are improved after the addition of silane coupling agent modified nano-SiO2.The silane coupling agent not only improves the compatibility between the nanoparticles and the polypropylene matrix,increases the cohesive energy density and the interfacial bonding force,but also affects the motion state of the molecular chain by changing the free volume,thereby changing the glass transition temperature,thermal conductivity,rigidity,toughness,relative dielectric constant and breakdown strength of the polypropylene nanocomposites.In addition,the alkyl coupling agent can also change the electrostatic potential distribution and band gap of nano-SiO2,and further improves the electrical properties.关键词
聚丙烯/纳米二氧化硅/硅烷偶联剂/分子动力学模拟/热学性能/力学性能/电学性能Key words
polypropylene/nano-silica/silane coupling agent/molecular dynamics simulation/thermal properties/me-chanical properties/electrical properties引用本文复制引用
刘煊赫,门汝佳,姜宛廷,李磊,王伟,雷志鹏..硅烷偶联剂改性SiO2对聚丙烯纳米复合材料性能影响的分子动力学模拟[J].高电压技术,2025,51(6):2691-2701,11.基金项目
山西省基础研究计划(202403021211079 （）
202103021224115) （）
国家自然科学基金(51977137).Project supported by Fundamental Research Program of Shanxi Province(202403021211079,202103021224115),National Natural Science Foundation of China(51977137). （51977137）
