摘要
为了从微观结构角度研究单壁碳纳米管/结晶与非结晶性热塑性树脂复合材料界面形成过程中的结构、取向和能量变化的异同,架起微观结构与宏观性能之间的桥梁,采用分子动力学方法建立单壁碳纳米管/聚丙烯(SWCNT/PP)、单壁碳纳米管/聚乙烯(SWCNT/PE)结晶性和单壁碳纳米管/聚苯乙烯(SWCNT/PS)、单壁碳纳米管/聚甲基丙烯酸甲酯(SWCNT/PMMA)非结晶性热塑性树脂复合材料体系的分子模型,模拟界面形成过程,计算径向分布函数、界面能、总能量等。模拟结果表明:SWCNT/PS、SWCNT/PMMA界面形成过程主要是吸附。而SWCNT/PP、SWCNT/PE在界面形成过程中分为吸附和取向两部分;g(r)值先在r上范围急剧减少,然后g(r)值急剧增大,界面结晶,形成近程有序结构;2 000 ps时界面能为-620.1 kcal/mol和-791.7 kcal/mol,与SWCNT/PS、SWCNT/PMMA相比界面能更小,界面结合更好;总能量逐渐下降,2 000 ps时总能量是-1 654.9 kcal/mol和-1 211.2 kcal/mol,与SWCNT/PS、SWCNT/PMMA相比总能量更小,复合材料体系更稳定。
In order to study the differences of structure,orientation and energy changes during the interfacial formation of single-walled carbon nanotube/crystalline and amorphous thermoplastic resin composites,built the bridge between microstructure and macroscopic properties,molecular models of single-walled carbon nanotubes/polypropylene(SWCNT/PP),single-walled carbon nanotubes/polyethylene(SWCNT/PE) crystalline,single-walled carbon nanotubes/polystyrene(SWCNT/PS),single-walled carbon nanotubes/polymethyl methacrylate(SWCNT/PMMA) amorphous thermoplastic resin composite systems were established by molecular dynamics simulation.The forming process of the interphase was simulated,radial distribution function,interface energy and total energy were calculated.The simulation results showed that the formation process of the interphase of the SWCNT/PS and SWCNT/PMMA were mainly adsorption.While the formation process of the interphase of the SWCNT/PP and SWCNT/PE were divided into adsorption and orientation.The g(r) of the SWCNT/PP and SWCNT/PE firstly decreased sharply in the range of r,then the value of the g(r) increased sharply,therefore the interphase crystallized,forming a short-range ordered structure.At 2 000 ps,the interfacial energy of the SWCNT/PP and SWCNT/PE were-620.1 kcal/mol and-791.7 kcal/mol,which were smaller than that of the SWCNT/PS and SWCNT/PMMA,so the interface bonding were better.The total energy of the SWCNT/PP and SWCNT/PE decreased gradually,which were-1 654.9 kcal/mol and-1 211.2 kcal/mol at 2 000 ps.Compared to the SWCNT/PS and SWCNT/PMMA,the total energy of the SWCNT/PP and SWCNT/PE were smaller,and the composite system were more stable.
作者
祁一信
鞠苏
QI Yi-xin;JU Su(School of Materials Science and Engineering,North University of China,Taiyuan 030051,China;College of Aerospace Science and Engineering,National University of Defense Technology,Changsha 410073,China)
出处
《塑料科技》
CAS
北大核心
2024年第7期1-6,共6页
Plastics Science and Technology
基金
国家自然科学基金青年基金项目(52303115)。
关键词
分子动力学模拟
取向结晶
径向分布函数
界面能
Molecular dynamics simulation
Orientation crystallization
Radial distribution function
Interfacial energy
