基于恒应变方法的碳纳米管/聚酰亚胺复合材料的粗粒化力场开发  

Coarse-grained Field Parameters Calibration of CNT/PI Composites Based on Constant Strain Method

作　　者：李华雷 杨斌 李云龙 王世杰[2] LI Hualei;YANG Bin;LI Yunlong;WANG Shijie(Department of Civil and Environmental Engineering,Shantou University,Shantou 515063,China;School of Mechanical Engineering,Shenyang University of Technology,Shenyang 110870,China)

机构地区：[1]汕头大学工学院土木与环境工程系,广东汕头515063 [2]沈阳工业大学机械工程学院,辽宁沈阳110870

出　　处：《材料科学与工程学报》2023年第5期791-798,共8页Journal of Materials Science and Engineering

基　　金：国家自然科学基金青年科学基金资助项目(51903148);广东省基础与应用基础研究基金资助项目(2021A1515012273);汕头大学科研启动基金资助项目(NTF19018)。

摘　　要：研究设计了聚酰亚胺(PI)和碳纳米管(CNT)的粗粒化映射方案,基于应变能守恒的恒应变方法获取了CNT/PI复合材料的粗粒化力场参数。利用粗粒化力场参数模拟CNT与PI分子链的拉伸刚度、CNT与PI基体的界面相互作用以及CNT/PI复合材料的杨氏模量,通过比较全原子与粗粒化模拟结果的匹配程度验证了粗粒化力场参数的准确性。探讨了范德华势函数的平衡距离(r0)和势阱参数(D0)对粗粒化模型的密度、CNT与PI基体的界面相互作用以及纳米复合材料的杨氏模量的影响规律。结果表明:所提出的恒应变方法及利用其获得的粗粒化力场参数可以准确还原出纳米复合材料的相关物理性能。r0增加,模型密度减小,D0增加,CNT与PI基体的界面相互作用与纳米复合材料的杨氏模量增大。A coarse-grained mapping scheme of polyimide(PI)and carbon nanotube(CNT)was designed,and the coarse-grained field parameters of CNT/PI-based composites were obtained by the constant strain method based on the conservation of the total strain energy.The accuracy of coarse-grained field parameters is verified by comparing the matching degree between the simulation results of all-atom and coarsegrain.The tensile stiffness of CNT and PI molecular chains,the interface interaction between CNT and PI matrix,and the Young's modulus of CNT/PI composite were simulated by field parameters.The results showed that the coarse-grained field parameters obtained by the constant strain method could accurately reflect the mechanical properties of nanocomposites.The effects of the equilibrium distance(r0)and well parameters(D0)of Van Der Waals potential function on the density of the model,the interface interaction between CNT and PI matrix,and the Young's modulus of the nanocomposite were discussed.The results showed that the increase of r0 reduce the density of the model.The interfacial interaction between CNT and PI matrix and the Young's modulus of nanocomposites could improve when D0 increased.

关 键 词：恒应变法 纳米复合材料 粗粒化方法 力场参数 

分 类 号：TB324[一般工业技术—材料科学与工程] TB332