(n,n)-(2n, 0)碳纳米管异质结的扭转力学特性

相近直径的锯齿型和扶手椅型碳纳米管可以共轴组合形成5-7碳环交替出现的柱形对称异质结. 本文利用分子动力学方法研究了直径相近且等长锯齿型和扶手椅型碳纳米管形成的(n, n)-(2n, 0)结在扭转过程中的扭矩和轴向应力随扭转角度的变化规律以及应力传递过程. 研究发现, (n, n)-(2n, 0)结扭转应变在达弹性限度内不会产生轴向应力, 该效应对基于碳纳米管扭转特性的纳米振荡器件的设计具有重要意义.     

碳纳米锥力学特性的分子动力学研究

结合原子间短程作用势(Brenner势)和长程作用势(Lennard-Jones势),利用分子动力学方法对各种锥角的碳纳米锥进行拉伸和压缩实验,获得其载荷-应变关系曲线、受拉/压载荷极限、应变极限和构形演变等力学特性,并与等量原子组成的碳纳米管进行比较研究.研究结果表明,等量碳原子组成的碳纳米锥的受拉/压载荷极限随着锥角的增大先是增大后减小,受拉/压应变极限则随着锥角的增大而增大.与碳纳米锥相比,等量碳原子组成的碳纳米管的受拉/压载荷极限和应变极限显得既不突出也不逊色.在受压构形演化方面,与碳纳米管丰富的径向屈曲/扭转/侧向屈曲组合形变不同,112.88°和83.62°锥角的碳纳米锥受压沿轴向完美内陷,而60.0°和38.94°锥角的碳纳米锥受压发生侧向屈曲.     

石蜡填充碳纳米管复合材料的制备与界面传热性能研究

以石蜡和经硝酸处理过的碳纳米管(CNTs)为原料,苯为溶剂,采用真空渗透法制备了石蜡填充CNTs纳米胶囊复合材料,并设计了一个简易的热界面装置,对石蜡填充CNTs材料在电子设备热管理中的应用能力进行了测试。结果表明:石蜡成功填充到CNTs管内,且在CNTs管外基本没有残留的石蜡。在传热界面未涂抹二甲基硅油时,内外两侧最高温度的温差为4.7℃,而分别涂抹二甲基硅油、未经酸处理(20%)CNTs/二甲基硅油、酸处理后(20%)CNTs/二甲基硅油、(20%)石蜡填充CNTs/二甲基硅油时,其内外两侧最高温度的温差分别为3.8℃,3.1℃,3.1℃,2.2℃,说明将石蜡填充CNTs作为二甲基硅油中的散热填充物具有更好的散热效果,且增加了界面间的热反应速度和热稳定性。     

单壁碳纳米管膜及其三聚氰胺甲醛树脂复合材料的光电特性

单壁碳纳米管能够强烈吸收光线,尤其是在近红外区域,并能将光能转换成热能.同时,单壁碳纳米管还具有相当大的将热能转换成电能的能力.通过真空过滤方法,将由化学气相沉积生成的单壁碳纳米管阵列制备成单壁碳纳米管膜.根据研究的需要设计了一个简单的单壁碳纳米管膜光伏性质测试实验装置,并在其两端成功地实现了由红外光转换为电压输出.通过功能化步骤,制备了单壁碳纳米管/三聚氰胺甲醛树脂复合材料膜,实验结果表明该复合材料能产生符号相反的输出电压.这预示着单壁碳纳米管及其三聚氰胺甲醛树脂复合材料在光电领域具有良好的应用前景.     

基于微极性弹性力学的碳纳米管中波的传播特性

基于微极性弹性理论推导出的碳纳米管的应力-应变关系，使用哈密顿原理建立了碳纳米管的动力学微分方程. 通过求动力学微分方程的波动解，获得碳纳米管中波的频率与波数的关系即弥散关系，另外还得到了波的群速度和特征波面. 对所得结果进行了讨论. 关键词： 微极性弹性力学 碳纳米管 群速度 特征波面     

碳纳米管-石墨烯纳米带过渡连接处的力学稳定性与热传导性质研究

任何的非平面连接,材料连接处的材料失配都能导致材料局部或整体性质的改变.本文以纵向拉开的碳纳米管(CNT)为研究对象,采用非平衡态分子动力学(NEMD)的模拟方法,通过改变CNT纵向拉开的剧烈程度,即CNT向石墨烯纳米带(GNR)过渡转变的开角大小,研究其力学稳定性和热传导性质的变化.结果表明,CNT到GNR的过渡越剧烈,连接处的开角越大,其局部热导率越高,单位长度的热阻越小;对于不同管径的CNT来说,连接处的最大开角恒定不变,为16.3°.     

单壁碳纳米管非线性力学行为的数值模拟

单壁碳纳米管的力学行为是纳米复合材料和纳米器械的基本问题之一.使用有限元方法系统地研究了单壁碳纳米管的轴压和纯弯变形,并将有限元模拟结果和分子动力学模拟结果进行了比较.研究结果表明单壁碳纳米管的轴压屈曲载荷受直径变化的影响;单壁碳纳米管在弯曲载荷作用下的屈曲和后屈曲行为强烈地依赖于管长和管径的变化,合理地选择碳纳米管的弹性模量和壁厚,有限元方法能够很好地解释碳纳米管的屈曲机理.研究大尺度的纳米力学问题时,有限元方法将会成为更加准确、快捷的数值模拟方法. 关键词： 单壁碳纳米管 非线性力学行为 有限元     

单壁碳纳米管非线性力学行为的数值模拟

单壁碳纳米管的力学行为是纳米复合材料和纳米器械的基本问题之一.使用有限元方法系统地研究了单壁碳纳米管的轴压和纯弯变形，并将有限元模拟结果和分子动力学模拟结果进行了比较.研究结果表明单壁碳纳米管的轴压屈曲载荷受直径变化的影响；单壁碳纳米管在弯曲载荷作用下的屈曲和后屈曲行为强烈地依赖于管长和管径的变化，合理地选择碳纳米管的弹性模量和壁厚，有限元方法能够很好地解释碳纳米管的屈曲机理.研究大尺度的纳米力学问题时，有限元方法将会成为更加准确、快捷的数值模拟方法.     

加氢单壁硅纳米管的热稳定性与拉伸力学特性

采用Tersoff势的分子动力学方法,研究外部加氢及内/外加氢单壁硅纳米管的热稳定性与拉伸力学特性,进而将两种单壁硅管与(14,14)碳纳米管的拉伸特性进行对比.研究结果表明:①外部加氢和内/外加氢单壁硅管的"骨架"结构近似于单晶硅的{110}晶面,两种硅管分别只能在低于150 K和75 K的温度下稳定存在;②外部加氢以及内/外加氢硅管硅的抗拉强度分别为4.0和1.2 GPa,断裂应变(抗拉强度对应的应变)分别为35%和32%,均远小于(14,14)碳管的抗拉强度和断裂应变.     

碳纳米管热传导的分子动力学模拟研究

采用改进的经验键序作用势描述碳原子间的相互作用,应用分子动力学方法和Green-Kubo函数计算了碳纳米管的热导率.在模拟中,使用了重叠计算的方法来计算热流相关函数,大大减少了模拟步数.计算结果表明,碳纳米管的热导率以原子间作用力相互做功所引起的热流形式为主;热导率的值随着直径的增加而减小;在室温下,热导率的值随着温度的增加而增加,达到室温后逐渐收敛于定值.计算的单壁碳纳米管热导率在1000W/mK至4000W/mK之间,计算结果与实验结果基本符合. 关键词： 分子动力学 碳纳米管 热导率     

Mechanical,Thermal, and Surface Properties of Ultrahigh Molecular Weight Polyethylene/Polypropylene Blends

Various compositions of ultrahigh molecular weight polyethylene/polypropylene (UHMWPE/PP) blends were prepared in decalin, with the rheological, mechanical, thermal, and surface properties of the blends being determined using the solution cast film. Viscosity and mechanical properties of the blends decreased below the additivity value with increasing PP content implying that PP molecules disturb the entanglement of UHMWPE. Contact angle of the blend films with a water drop increased with increasing content of PP. The atomic force microscope (AFM) images showed that the surface of cast UHMWPE was very smooth whereas that of cast PP was very uneven. For blends, the surface became rough and uneven with increasing content of PP. The melting temperature of PP (T _mP) decreased in the blends with increasing UHMWPE content while that of UHMWPE (T _mU) remained almost constant in blends.     

Influence of Intertube Additional Atoms on Sliding Behaviors of Double-Walled Carbon Nanotube

The effects of intertube additional atoms on the sliding behaviors of double-walled carbon nanotubes(DWCNTs) are investigated using molecular dynamics(MD) simulation method.The interaction between carbon atoms is modeled using the second-generation reactive empirical bond-order potential coupled with the Lennard-Jones potential.The simulations indicate that intertube additional atoms of DWCNT can significantly enhance the load transfer between neighboring tubes of DWCNT.The improvement in load transfer is guaranteed by the addition of intertube atoms which are covalently bonded to the inner and outer tubes of DWCNT.The results also show that the sliding behaviors of DWCNT are strongly dependent of additional atom numbers.The results presented here demonstrate that the superior mechanical properties of DWCNT can be realized by controlling intertube coupling.The general conclusions derived from this work may be of importance in devising high-performance CNT composites.     

Molecular Dynamics Study of Effects of Si-Doping Upon Structure and Mechanical Properties of Carbon Nanotube

In this paper, a Si-doped single-walled carbon nanotube (SWCNT) (7,7) and several perfect armchair SWCNTs are investigated using the classical molecular dynamics simulations method. The inter-atomic short-range interaction is represented by empirical Tersoff bond order potential. The computational results show that the axial Young's modulus of the perfect SWCNTs are in the range of 1.099 ± 0.005 TPa, which is in good agreement with the existing experimental results. From our simulation, the Si-doping decreases the Young's modulus of SWCNT, and with the increased strain levels, the effect of Si-doped layer in enhancing the local stress level increases. The Young's modulus of armchair SWCNTs are weakly affected by tube radius.     

聚乙烯在碳受限空间中的结晶

认识聚合物在受限空间内的结晶行为和特点对于开发高储热性能复合相变材料有着重要意义.本文对聚乙烯在限域空间下的结晶行为进行了分子动力学模拟,并与自由空间下的聚乙烯结晶进行了对比.针对单层石墨烯片构成的一维限制、无定形碳圆形孔道构成的二维限制,分别计算了聚乙烯的径向分布函数、势能、回转半径及其与壁面的相互作用能.结果 表明...     

氦原子注入缺陷性纳米碳管的机理

采用经典分子动力学方法和TLHT势模型,研究了He注入不同管壁缺陷的单壁纳米碳管（SWNCT）的动力学过程,发现对应不同入射能量,He有4种典型的运动模式。管壁缺陷的尺寸对He在SWNCT中的吸附存储行为有很大影响。 Based on the classical molecular processes of He atom into SWCNT with wall dynamics method and TLHT potential model, the injection defects of different radius are studied. The calculated results indicate that there are four typical moving patterns of He atom with different injective energy and the size of wall defects make a great difference to the absorption and storage behavior of He into SWNT.     

Influence of Intertube Additional Atoms on Sliding Behaviors of Double-Walled Carbon Nanotube

The effects of intertube additional atoms on the sliding behaviors of double-walled carbon nanotubes (DWCNTs) are investigated using molecular dynamics (MD) simulation method. The interaction between carbon atoms is modeled using the second-generation reactive empirical bond-order potential coupled with the Lennard-Jones potential. The simulations indicate that intertube additional atoms of DWCNT can significantly enhance the load transfer between neighboring tubes of DWCNT. The improvement in load transfer is guaranteed by the addition of intertube atoms which are covalently bonded to the inner and outer tubes of DWCNT. The results also show that the sliding behaviors of DWCNT are strongly dependent of additional atom numbers. The results presented here demonstrate that the superior mechanical properties of DWCNT can be realized by controlling intertube coupling. The general conclusions derived from this work may be of importance in devising high-performance CNT composites.     

Thermal and Mechanical Properties of Poly(lactic acid)/Modified Carbon Black Composite

Poly(ethylene glycol) (PEG) was added as a plasticizer to the composite of poly(lactic acid) (PLA) and a modified carbon black (MCB). Among the three different molecular weight (M_n = 1000, 2000, 6000) PEGs used, PEG2000 promoted crystallization of PLA and enhanced the nucleation activity of MCB more efficiently than the other two. The crystallization rate of PLA/PEG2000/3 wt% MCB composite was three times that of PLA. Although a small decrease in tensile strength and modulus of elasticity of the composite was found as the PEG content increased, the elongation at break of the PLA/PEG/MCB composites significantly improved. When the PEG2000 content was 15 wt%, the elongation at break of the blend was 90%, 4.5 times that of the neat PLA.     

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

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.     

AlCrFeCuNi高熵合金力学性能的分子动力学模拟

高熵合金具有传统合金无法比拟的高强度、高硬度和高耐磨耐腐蚀性,具有广阔的应用前景。为研究AlCrFeCuNi高熵合金(High entropy alloy,HEA)在轴向载荷作用下的力学性能,采用分子动力学方法,模拟高熵合金的实验制备过程并建立原子模型,研究温度和Al的含量对AlCrFeCuNi高熵合金力学性能的影响,从材料学角度分析了变形过程及其具有高塑性的原因。模拟结果表明,AlCrFeCuNi高熵合金在拉伸载荷作用下依次经历弹性、屈服、塑性3个变形阶段。在屈服阶段,开始出现孪晶和层错,孪晶和层错的产生和生长是合金产生不均匀塑性变形的主要原因之一。高熵合金的杨氏模量和屈服应力随着Al含量的增加近似线性降低,同时具有很强的温度效应,温度越低,Al含量越小,其杨氏模量和屈服应力的下降幅度越大。