CNT-COOH含量对PUR基复合材料性能影响的分子动力学模拟  

Molecular dynamics simulation of the effect of CNT-COOH content on the mechanical properties of PUR matrix composites

作　　者：王梓霖 闫新亮 黄肖勇 李雅琴 高如月 付一政[1,2] WANG Zilin;YAN Xinliang;HUANG Xiaoyong;LI Yaqin;GAO Ruyue;FU Yizheng(School of Materials Science and Engineering,North University of China,Taiyuan 030051,China;Shanxi Province Key Laboratory of Functional Nanocomposites,School of Materials Science and Engineering,North University of China,Taiyuan 030051,China;Office of the Fourth Military Representative of the Ministry of Army Equipment in Taiyuan region,Taiyuan 030000,China)

机构地区：[1]中北大学材料科学与工程学院,太原030051 [2]纳米功能复合材料山西省重点实验室,太原030051 [3]陆军装备部驻太原地区第四军事代表室,太原030000

出　　处：《工程塑料应用》2024年第4期61-68,共8页Engineering Plastics Application

摘　　要：为分析功能化碳纳米管含量对聚合物基复合体系性能的影响,通过分子动力学模拟方法,建立了不同含量的聚氨酯/羧基化碳纳米管(PUR/CNT-COOH)复合体系模型,比较了不同复合体系的拉伸强度、拉伸弹性模量(E)、剪切模量(B)以及体积模量(G)等性能。通过分析PUR/CNT-COOH复合体系的径向分布函数、氢键作用、氢键密度以及不同种类的氢键数量等性能,从微观层面探究了CNT-COOH含量对复合体系性能的影响规律。模拟结果表明,随着CNT-COOH含量逐渐增加,PUR/CNT-COOH复合体系的屈服强度逐渐增大,拉伸性能逐渐下降;PUR/CNT-COOH复合体系的E,G以及B均随CNT-COOH含量的增加而升高。CNT-COOH在复合体系中的占比越大,CNT-COOH与PUR基体间的相互作用越强;PUR基体间的相互作用力下降,复合体系的拉伸性能下降;随CNT-COOH含量的增加,二者相互作用增强,使其更易发生团聚现象。径向分布函数分析结果表明,随着CNT-COOH含量的增加,填料与基体间的相互作用逐渐增强,基体自身的相互作用明显减弱。氢键分析结果表明,随着CNT-COOH的增加,填料间的氢键数目不断升高,基体间的氢键数目不断下降。In order to analyze the effect of functionalized carbon nanotubes content on the properties of polymer-based composite systems,carboxylated carbon nanotubes/polyurethane(PUR/CNT-COOH)composite systems with different contents(5%,10%,15%,20%,25%,and 30%)were modeled by molecular dynamics simulation methods,and the properties such as tensile strength,modulus of elongation(E),shear modulus(B),and bulk modulus(G)of the different composite systems were compared.By analyzing the properties of the PUR/CNT-COOH composite system,such as radial distribution function,hydrogen bonding,hydrogen bonding density,and the number of different kinds of hydrogen bonds,the influence law of the content of CNT-COOH on the properties of the composite system was explored at the microscopic level.The simulation results show the yield strength of PUR/CNT-COOH composite system gradually increases and the tensile property gradually decreases with the gradual increase of CNTCOOH content;the E,B,and G of PUR/CNT-COOH composite system all increase with the increase of CNT-COOH content.The interaction force between the PUR matrix decrease,and the tensile properties of the composite system decrease.With the increase of CNT-COOH content,the interaction is enhanced,leading to easier aggregation and agglomeration phenomenon.The results of the radial distribution function analysis show that the interaction between the filler and the matrix is gradually enhanced with the increasing content of CNT-COOH,while the interaction of the matrix itself is obviously weakened.The results of hydrogen bonding analysis show that the number of hydrogen bonds between fillers is increasing and the number of hydrogen bonds between substrates is decreasing with the increase of CNT-COOH.

关 键 词：分子动力学模拟 羧基化碳纳米管 聚氨酯 径向分布函数 界面相互作用 氢键 

分 类 号：O631.2[理学—高分子化学]