聚合物分子与官能化纳米管相互作用及扩散特性的分子动力学模拟  

Interfacial Interaction and Diffusion Properties of Functionalized CNT/Polymer Systems: Molecular Dynamics Simulations

作　　者：王雪梅[1] 董斌[1] 朱子亮[1] 杨俊升[2] WANG Xuemei;DONG Bin;ZHU Ziliang;YANG Junsheng(Weifang University of Science and Technology,Weifang,Shandong 262700,China;Computational Physics Key Laboratory of Sichuan Province,Yibin University,Yibin,Sichuan 644000,China)

机构地区：[1]潍坊科技学院,山东寿光262700 [2]宜宾学院计算物理四川省高等学校重点实验室,四川宜宾644000

出　　处：《计算物理》2020年第5期589-594,共6页Chinese Journal of Computational Physics

基　　金：潍坊科技学院博士启动金(2017BS06)资助项目

摘　　要：用全原子分子动力学方法研究典型聚合物分子(PE,PEO和PP)与碳纳米管(CNT)及官能化碳纳米管(FCNT)界面的相互作用及扩散特性.动力学模拟显示:—CH3官能团具有减弱CNT与PE和PP的相互作用,但是,—CH3官能化后的CNT与PEO之间确有增强作用.分析含氧官能团(—OH和—COOH)官能化的CNT与PE,PEO和PP的相互作用,可知含氧官能团的确具有增强表面相互作用的功能,而且含氧原子越多,相互作用就越强.此外,—CH3,—OH,—COOH官能化后的CNT与PE,PP和PEO体系的总能量均减少,而且能量满足—COOH<—OH<—CH3.分析非键相互作用势(库仑能和范德瓦尔斯能),可知库伦相互作用是增强界面相互作用的主要作用能.官能化后的CNT/PE,CNT/PEO,CNT/PP体系的扩散系数都明显减小,且扩散系数大小满足—COOH<—OH<—CH3.Molecular dynamics simulations are used to study interfacial interaction and diffusion properties of CNT/polymer chains.It shows that—CH3 decreases interfacial interaction energies of PE/CNT and PP/CNT systems.However,interfacial interaction energy of CNT/PEO modified with—CH3 is increased.Compare interaction energies between pure CNT and PE,PP and PEO,we found that the interfacial interaction energy increased as CNT modified with—OH and—COOH.And the strength satisfies—COOH<—OH.Besides,total energies of PE/CNT,PP/CNT and PEO/CNT modified with—CH3,—OH and—COOH are reduced.The decrease rate follows rule:—COOH<—OH<—CH3.Coulomb energy plays the main role in the non-bond energies rather than vdW energy.Moreover,diffusion coefficient of functional CNT/PE,CNT/PP and CNT/PEO are obviously reduced by the impose of function groups,and the diffusion coefficient of the polymer chains satisfy—COOH<—OH<—CH3.

关 键 词：官能化 碳纳米管/聚合物 分子动力学 界面相互作用 

分 类 号：TQ317[化学工程—高聚物工业] TB33[一般工业技术—材料科学与工程]