塑料科技2024，Vol.52Issue(7)：1-6,6.DOI:10.15925/j.cnki.issn1005-3360.2024.07.001
碳纳米管/结晶与非结晶性热塑性树脂界面形成分子动力学模拟
Molecular Dynamics Simulation of the Interface Formation of Carbon Nanotube/Crystalline and Amorphous Thermoplastic Resin Composites
摘要
Abstract
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.关键词
分子动力学模拟/取向结晶/径向分布函数/界面能Key words
Molecular dynamics simulation/Orientation crystallization/Radial distribution function/Interfacial energy分类
通用工业技术引用本文复制引用
祁一信,鞠苏..碳纳米管/结晶与非结晶性热塑性树脂界面形成分子动力学模拟[J].塑料科技,2024,52(7):1-6,6.基金项目
国家自然科学基金青年基金项目(52303115) （52303115）
