摘要
基于分子动力学模拟方法,系统研究了高分子材料的结构-性能关系。通过构建典型高分子体系模型,结合COMPASS力场与非平衡态分子动力学(NEMD)技术,揭示了链结构、界面效应及掺杂改性对材料热力学、力学及导热性能的影响机制。研究表明,分子动力学模拟可有效预测高分子材料的弹性模量、玻璃化转变温度及热导率等关键性能参数,为新型功能材料的设计提供了分子层面的理论依据。
Based on molecular dynamics simulation method,the structure property relationship of polymer materials was systematically studied.By constructing a typical polymer system model and combining COMPASS force field with non-equilibrium molecular dynamics(NEMD)technology,the influence mechanisms of chain structure,interface effects,and doping modification on the thermodynamic,mechanical,and thermal conductivity properties of materials were revealed.Research has shown that molecular dynamics simulations can effectively predict key performance parameters such as elastic modulus,glass transition temperature,and thermal conductivity of polymer materials,providing a molecular level theoretical basis for the design of new functional materials.
作者
童贤利
田超
郭江凯
TONG Xianli;TIAN Chao;GUO Jiangkai(Shandong Lanhua Chemical Co.,Ltd.,Rizhao,Shandong 276800,China;Rizhao Yingde Gas Co.,Ltd.,Rizhao,Shandong 276800,China)
关键词
分子动力学模拟
高分子材料
结构-性能关系
链结构
界面效应
molecular dynamics simulation
polymer material
structure performance relationship
chain structure
interface effect
