通量可控的双壁碳纳米管水分子泵

以双壁碳纳米管作为基本单元设计了一种新型纳米机械水泵, 其内管固定作为水分子通道, 外管做活塞式轴向运动. 分子动力学计算表明, 水分子净通量及管内水分子电偶极矩分布均与外管运动速率有强烈耦合效应. 该设计可以实现水分子的高效单向运输, 且输运效率可以通过外管活塞运动的速率进行调控. 这些发现可为未来实用纳米分子泵器件的设计提供新的思路.     

Si表面间水平碳纳米管束的分子动力学模拟研究

本文采用分子动力学模拟方法研究了Si表面间单壁水平碳纳米管束SWCNT (10,10)的变形和摩擦特性.系统在弛豫平衡后,首先对碳纳米管束施加压力至碳纳米管或Si表面结构破坏.之后在无压力和高压力两种情况下使上表面沿水平方向做剪切运动以研究碳纳米管束的摩擦特性.结果表明,由于碳纳米管的柔韧性,碳纳米管束在加载过程中出现明显变形,但直至3.8 GPa高压下并无结构破坏.系统无压力时SWCNT (10,10)在原地轻微随机滚动,压力为3.8 GPa时,碳纳米管束出现了整体的轻微滑动,同时伴随无规律的轻微滚动, 关键词： 碳纳米管束 摩擦 分子动力学模拟     

碳纳米管表面金纳米颗粒的形成与结构转变

利用分子动力学模拟研究了室温下金纳米颗粒在碳纳米管表面的结构和作用能.研究结果表明,金纳米颗粒随着尺寸的增大会发生不同于孤立状态下的结构转变.当原子数小于130时,颗粒属于无序结构;当原子数大于140时,呈现面心立方晶体结构.小金纳米颗粒和碳纳米管结合紧密,相互作用能正比于面对碳纳米管的颗粒表面面积. 关键词： 金纳米颗粒 碳纳米管 分子动力学模拟     

碳纳米管振荡的分子动力学模拟

运用分子动力学模拟方法,模拟了三种碳纳米管振荡器内管的振荡运动.结果显示：振荡器的内管越短,振荡的频率越大,且受到的轴向回复力的波动也越大.内管在沿着管轴振荡的同时,还绕着管轴旋转,转动的动能有明显涨落并与内管管长密切相关.该研究对于开发碳纳米管的相关应用技术有指导意义. 关键词： 分子动力学模拟 多壁碳纳米管 振荡     

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     

稀有气体原子注入缺陷性纳米碳管的分子动力学模拟

采用TLHT势和经典分子动力学方法研究了稀有气体原子(He，Ne，Ar，Kr，Xe)进入带缺陷的单壁纳米碳管(SWCNT)的动力学过程，计算出了稀有气体原子分别从管壁和管口入射时，它们能封装在SWCNT中的能量阈值E_k0，并与理想结构情形做了比较.结果表明：随着管壁缺陷半径r的增加，E_k0减小；当r<4.5 ?时，给定合适的初始动能，稀有气体原子能封装在纳米碳管中；而r=4.5 ?时，稀有气体原子不能封装在碳管中，且此时缺陷对Ar，Kr和Xe的输运特性有很大影响. 关键词： 纳米碳管 缺陷 稀有气体原子 分子动力学模拟     

石墨烯碳纳米管复合结构渗透特性的分子动力学研究

采用经典分子动力学方法研究了压力驱动作用下水在石墨烯碳纳米管复合结构中的渗透特性.研究结果表明,水分子渗透通过石墨烯碳纳米管复合结构的渗透率明显高于石墨烯碳纳米管组合结构.水在石墨烯碳纳米管复合结构中的渗透率随着压强的升高而增大,随着电场强度的增大而减小.考虑了温度和复合结构中双碳管轴心距对水渗透性的影响规律.系统温度越高,水的渗透率越高;随着双碳管轴心距的增加,水的渗透率逐渐降低.通过计算分析水流沿渗透方向的能障分布,解释了各参数变化对水在石墨烯碳管复合结构中渗透特性的影响机理.研究结果将为基于石墨烯碳管复合结构的新型纳米水泵设计提供一定的理论依据.     

碳纳米管从硅基板上剥离的拉伸分子动力学模拟研究

采用拉伸分子动力学方法研究了单壁碳纳米管(8, 8)在室温下从硅基板上被剥离的过程.当碳纳米管(CNT)在硅基底上被剥离时, 剥离距离和理想弹簧所测平均剥离力之间呈现一定规律的关系曲线,并出现了较大的正、负峰值. 比较了不同剥离速度下的平均剥离力,并拟合了其峰值与速度的关系. 拉伸分子动力学模拟结果显示,所需剥离力的最大值与速度之间呈现一定的线性关系, 模拟结果同生物物理学上类似的剥离实验结果符合较好,但相比于高分子, CNT和硅(Si)组成的界面吸附性能更强.讨论了碳纳米管长度、 半径及缺陷对剥离过程的影响,研究表明:所需最大的剥离力与CNT的长度无关, 但随CNT半径的增加,需要的最大剥离力线性增加; 5-7-7-5缺陷对剥离力最大值影响较小,而半径变化缺陷会削减最大剥离力. 在原子尺度对未来的试验进行了理论预测,为碳纳米管在硅微电子工业中的应用提供了理论基础.     

Molecular dynamics simulations of hydrogen adsorption/desorption by palladium decorated single-walled carbon nanotube bundle

Utilising molecular dynamics simulations, the hydrogen molecules adsorption isotherms of the (8,?0) palladium decorated single-walled carbon nanotube (SWNT) were obtained. The hydrogen adsorption was studied on the external, interstial and internal surfaces of the SWNT bundle at several temperatures ranging from 77 to 400?K. The results were compared with the bare single-walled carbon nanotube bundle under the same conditions. The decorated carbon nanotube bundle hydrogen adsorption was significantly higher than that of the bare one. The hydrogen desorption and readsorption were studied using temperature as the readsorption/desorption variable. The rate constants were calculated for the hydrogen desorption at different temperatures. The calculated decorated SWNT bundle hydrogen desorption activation energy was higher than that for the bare SWNT bundle. The calculated activation energies for the hydrogen desorption in both nanotube bundles specified the temperature dependency of hydrogen desorption.     

碳纳米管阵列水渗透性质的研究

碳纳米管阵列组成的碳纳米管分子膜在生物学分子器件等方面有重要应用. 本文利用分子动力学方法计算研究水分子对(11, 11)碳纳米管阵列的渗透过程. 结果发现, 只有当阵列间隙面积大于57.91 Ų时, 水分子才能进入阵列间隙中, 并揭示了碳管内部、阵列间隙内水分子结构随相邻碳管间距变化的演化趋势以及管内外水分子电偶极矩的分布特性.     

单、双原子空位缺陷对扶手椅型单层碳纳米管屈曲性能的不同影响

采用分子动力学方法,对完善和含缺陷扶手椅型单层碳纳米管进行轴向压缩的数值模拟,对比研究三种不同的温度环境下单、双原子空位缺陷对碳纳米管轴压变形性能的特殊影响.研究结果表明管壁缺陷显著降低了纳米管低温时的承载能力,由于单原子空位缺陷造成的特殊应力集中效应会引发纳米管过早发生局部屈曲,单原子缺陷管的屈曲强度反而小于双原子管的屈曲强度. 关键词： 分子动力学 碳纳米管 屈曲 缺陷     

Molecular dynamics simulation on mechanicalproperty of carbon nanotube torsional deformation

In this paper torsional deformation of the carbon nanotubes is simulated by molecular dynamics method. The Brenner potential is used to set up thesimulation system. Simulation results show that the carbon nanotubes can bear larger torsional deformation, for the armchair type (10,10) single wall carbon nanotubes, with a yielding phenomenon taking place when the torsional angle is up to 63$^{\circ}$(1.1rad). The influence of carbon nanotube helicity in torsional deformation is very small. The shear modulus of single wall carbon nanotubes should be several hundred GPa, not 1\,GPa as others reports.     

Terahertz radiation from armchair carbon nanotube dipole antenna

This paper investigates the electromagnetic radiation characteristics of a metallic, large aspect ratio single walled carbon nanotube antenna in the terahertz frequency region below 12.5 THz. The key features of terahertz pulse have been revealed on the carbon nanotube antenna in comparison with conventional photoconductive switching. The terahertz waveforms, radiation power and their field distributions have been evaluated and are analysed. The Fourier transformed spectra over the whole frequency range demonstrate that the carbon nanotube antenna can be used as radiation source for broadband terahertz applications.     

Asymmetry of the water flux induced by the deformation of a nanotube

The behavior of nano-confined water is expected to be fundamentally different from the behavior of bulk water.At the nanoscale,it is still unclear whether water flows more easily along the convergent direction or the divergent one,and whether a hourglass shape is more convenient than a funnel shape for water molecules to pass through a nanotube.Here,we present an approach to explore these questions by changing the deformation position of a carbon nanotube.The results of our molecular dynamics simulation indicate that the water flux through the nanotube changes significantly when the deformation position moves away from the middle region of the tube.Different from the macroscopic level,we find water flux asymmetry(water flows more easily along the convergent direction than along the divergent one),which plays a key role in a nano water pump driven by a ratchet-like mechanism.We explore the mechanism and calculate the water flux by means of the Fokker-Planck equation and find that our theoretical results are well consistent with the simulation results.Furthermore,the simulation results demonstrate that the effect of deformation location on the water flux will be reduced when the diameter of the nanochannel increases.These findings are helpful for devising water transporters or filters based on carbon nanotubes and understanding the molecular mechanism of biological channels.     

Using a water-confined carbon nanotube to probe electricity of sequential charged segments of macromolecules

The detection of macromolecular conformation is particularly important in many physical and biological applications. Here we theoretically explore a method for achieving this detection by probing the electricity of sequential charged segments of macromolecules. Our analysis is based on molecular dynamics simulations, and we investigate a single file of water molecules confined in a half-capped single-walled carbon nanotube (SWCNT) with an external electric charge of +e or ?e (e is the elementary charge). The charge is located in the vicinity of the cap of the SWCNT and along the centerline of the SWCNT. We reveal the picosecond timescale for the re-orientation (namely, from one unidirectional direction to the other) of the water molecules in response to a switch in the charge signal, ?e → +e or +e → ?e. Our results are well understood by taking into account the electrical interactions between the water molecules and between the water molecules and the external charge. Because such signals of re-orientations can be magnified and transported according to Tu et al. [2009 Proc. Natl. Acad. Sci. USA 106 18120], it becomes possible to record fingerprints of electric signals arising from sequential charged segments of a macromolecule, which are expected to be useful for recognizing the conformations of some particular macromolecules.     

碳纳米管内金纳米线的结构与热稳定性

采用分子动力学模拟方法, 研究了填充在(8,8)单壁碳纳米管内的Au纳米线的结构和热稳定性. 研究表明, 经高温退火至室温, Au在碳纳米管内能生成多样而稳定的结构上明显区别于自由状态Au纳米线的壳层螺旋结构Au纳米线, 其螺旋结构会随着温度的变化而转变. 束缚在碳纳米管内的壳层螺旋结构Au纳米线有非常好的热稳定性, 稳定温度高于块体Au晶体的熔化温度. 关键词： 纳米线 碳纳米管 热稳定性 分子动力学模拟     

碳纳米管-硅纳米线复合结构的形成和热稳定性

通过分子动力学方法模拟了在碳纳米管内填充一定数目的半导体元素硅形成碳纳米管-硅纳米线复合结构的过程,并采用Lindemann指数研究了这种复合结构的热稳定性．计算结果表明,当考虑碳纳米管和硅纳米线轴向方向的周期性边界条件之后,在C（13,0）和C （14,0）碳纳米管内能够形成亚稳结构的硅纳米线Si₁₆NW和Si₂₀NW,从而获得一种碳纳米管-硅纳米线的新型复合结构．通过计算这种复合结构的Lindemann指数,可以看到由于碳纳米管的保护作用,碳纳米管包裹的硅纳 关键词： 复合结构 纳米线 碳纳米管 分子动力学     

Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes

The effects of the diameters of single-walled carbon nanotubes （SWCNTs） （7.83A to 27.40A） and temperature （20 K-45 K） on the equilibrium structure of an argon cluster are systematically studied by molecular dynamics simulation with consideration of the SWCNTs to be fixed. Since the diameters of SWCNTs with different chiralities increase when temperature is fixed at 20 K, the equilibrium structures of the argon cluster transform from monoatomic chains to helical and then to multishell coaxial cylinders. Chirality has almost no noticeable influence on these cylindrosymmetric structures. The effects of temperature and a non-equilibrium sudden heating process on the structures of argon clusters in SWCNTs are also studied by molecular dynamics simulation.     

Effect of temperature on deformation of carbon nanotube under compression

The mechanical behaviour of carbon nanotubes is one of the basic research fields on the nanotube composites and nano machinery. Molecular dynamics is an effective way for investigating the behaviour of nano structure. The compression deformation of carbon nanotubes (CNTs) under different temperature is simulated, by using the Tersoff－Brenner potential to describe the interactions in CNTs. The results show that thermal fluctuations may induce the strained CNT to overcome the local energy barrier and develop the plastic deformation.     

硅纳米颗粒在碳纳米管表面生长的分子动力学模拟

采用分子动力学模拟方法研究了硅纳米颗粒在碳纳米管上的生长，并分析了这种复合材料的基本结构.研究表明，由于硅原子和碳纳米管之间的相互作用以及碳纳米管的巨大的表面曲率，硅原子在碳纳米管表面不是形成覆盖碳纳米管的二维薄膜，而是生成具有三维结构的硅纳米颗粒.小纳米颗粒的结构和无基底条件下生成的颗粒结构基本一致.对于大纳米颗粒，不同于无基底条件下形成的球状纳米晶体硅结构，硅纳米颗粒沿管轴方向伸长，其结构为类似于硅晶体的无定形网络结构. 关键词： 纳米颗粒 碳纳米管 硅 分子动力学模拟