哈尔工业大学（威海）毕业设计（论文）1Cu 填充碳纳米管过程的分子动力学模拟摘 要碳纳米管可以看作是由石墨烯片卷曲而成的一维管状结构，具有小尺度、高硬度和优良的力学、电学等特性。近年来，通过利用碳纳米管填充异类物质获得改性的复合一维纳米材料引发了很多学者的兴趣，目前，已有包括富勒烯、金属(如 Cu、Pb、Fe)及各种化合物在内的多种物质被成功填充在碳纳米管的空腔中。研究发现，与空管相比，填充碳纳米管常常表现出更强的轴向和径向强度以及不同于常规材料的光电学性质。论文采用分子动力学方法模拟研究铜填充单壁碳纳米管的填充过程并对填充在碳纳米管中的铜的原子排列做出解释。建立 3 种模型用于讨论填充高度的影响因素；应用径向分布函数分析填充后铜原子的排列情况。结果表明，随着温度的升高、碳-铜原子间作用力的增加，填充高度增加；随着管直径的增加，填充高度减少。关键词：分子动力学模拟、填充、单壁碳纳米管哈尔工业大学（威海）毕业设计（论文）2AbstractCarbon nanotubes(CNTs),which can be regarded as coiled graphitic sheet with special structure,is found that they have excellent physical properties,such as high rigidity,outstanding electronic,mechanic.Over the past two decades,CNTs filled with nanoparticles and nanowires (NWs) have been intensively studied in experimental and theoretical works because the filling substances generally alter the host nanotubes properties.Up to now,many elements have been successfully filled in the cavity of CNTs,for example fullerenes,metals(such as Cu、Pb、Fe) and many kinds of compounds.Compared with hollow CNTs,the filled CNTs generally present the high strength both in axial and radial directions,also have exotic optical and electronic properties different from hollow CNTs.It is well known that the mechanical properties of CNTs are important since they are the basis of other properties which can be utilized in many technologies.At present,the experiments under tensile,compression,bending,or torsion are usually adopted to discover the mechanical properties of CNTs,i,e.to calculate the relationship of stress and strain,furthermore to obtain the values of modulus.Paper adopt molecular dynamics simulation（MD）to study single wall carbon nanotubes filled with copper-filled carbon nanotubes in the process and to explain fill in the copper atoms.The establishment of the three models is used to the discussion with a high degree of filling factors and the radial distribution function analysis of the application after filling arrangement of copper atoms. The results show that as the temperature rises, carbon - an increase in force between copper atoms, fill height increases; with the increase in diameter, fill height reduced.Keywords:Mechanical properties,SWCNT,Encapsulation哈尔工业大学（威海）毕业设计（论文）3目录摘要 .1Abstract .2第一章 绪论 .51.1 课题背景 .51.1.1 碳纳米管的结构 .51.2 填充碳纳米管的制备 .71.2.1 毛细管作用诱导填充 .71.2.2 湿化学技术填充 .81.2.3 电弧放电法 .81.2.4 电解熔盐法 .91.2.5 模板填充法 .91.2.6 热解金属有机物法 .91.3 填充碳纳米管的性能研究 .91.3.1 电磁性能 .101.3.2 电阻率及力学性能 .101.3.3 传导性能 .101.4 课题的目的和内容 .10第二章 模拟方法 .122.1 分子动力学模拟方法 .132.1.1 分子运动方程 .132.1.2 边界条件 .142.1.3 时间步长 .152.2 原子间相互作用势 .172.2.1 C-C 相互作用势 .172.2.2 C-Cu 相互作用势 .182.2.3 Cu-Cu 相互作用势 .182.3 相关软件介绍 .192.3.1 LAMMPS 模拟软件的介绍 .192.3.2 VMD 软件 .