Design and optimization of carbon nanotube/polymer actuator by using finite element analysis

In recent years,actuators based on carbon nanotube(CNT) or graphene demonstrate great potential applications in the fields of artificial muscles,smart switches,robotics,and so on.The electrothermal and photothermal bending actuators based on CNT/graphene and polymer composites show large bending actuations,which are superior to traditional thermaldriven actuators.However,the influence of material parameters(thickness,temperature change,etc.) on the actuation performance needs to be further studied,because it is a critical point to the design and fabrication of high-performance actuators.In this work,finite element analysis(EEA) is employed to simulate the actuation performance of CNT/polymer actuator,which has a bilayer structure.The main focus of this work is to design and to optimize material parameters by using computational method.FEA simulation results show that each layer thickness of actuator has an important influence on the actuation deformation.A maximum curvature of 2.7 cm~(-1) is obtained by simulation,which is much larger than most of the actuator curvature reported in previous experiments.What is more,larger temperature change and larger difference of coefficient of thermal expansion(CTE) between two layers will result in larger bending actuation.This study is expected to provide valuable theoretical reference for the design and realization of CNT-based thermal actuator with ultra-large actuation performance.     

Wave propagation in fluid-conveying viscoelastic single-walled carbon nanotubes with surface and nonlocal effects

In this paper, the transverse wave propagation in fluid-conveying viscoelastic single-walled carbon nanotubes is investigated based on nonlocal elasticity theory with consideration of surface effect. The governing equation is formulated utilizing nonlocal Euler-Bernoulli beam theory and Kelvin-Voigt model. Explicit wave dispersion relation is developed and wave phase velocities and frequencies are obtained. The effect of the fluid flow velocity, structural damping, surface effect, small scale effects and tube diameter on the wave propagation properties are discussed with different wave numbers. The wave frequency increases with the increase of fluid flow velocity, but decreases with the increases of tube diameter and wave number. The effect of surface elasticity and residual surface tension is more significant for small wave number and tube diameter. For larger values of wave number and nonlocal parameters, the real part of frequency ratio raises.     

硼原子掺杂对碳纳米管吸附Ne原子影响的第一性原理计算

采用基于第一性原理的密度泛函理论（DFT）和局域密度近似（LDA）方法,优化计算得到碳纳米管（CNT）,硼原子取代碳原子及其吸附氖原子前后系统的几何结构,能量,电子能带和态密度。结果显示,碳纳米管的能带结构与石墨的层状几何结构相似,能量的变化只在kz=0和kz=0.5平面之间沿着c轴方向出现。B原子取代C原子使价带和导带分别分裂为两个和三个能带。对Ne原子的吸附使价带能量沿着c轴方向升高并导致Fermi面附近的态密度下降。Ne原子的吸附在谷位H最稳定,顶位A其次。C-C间σ键的弯曲使Ne原子吸附在桥位b1比桥位b2处更为稳定。Ne原子在管外的吸附均为放热过程,而管内则为吸热过程。结构分析表明Ne原子对C原子有排斥作用,对B原子却具有吸引作用。B原子取代C原子的位置略凸出于CNT的管壁之外,使Ne原子的吸附能增加。     

硼原子掺杂对碳纳米管吸附Ne原子影响的第一性原理计算

采用基于第一性原理的密度泛函理论(DFT)和局域密度近似(LDA)方法,优化计算得到碳纳米管(CNT),硼原子取代碳原子及其吸附氖原子前后系统的几何结构,能量,电子能带和态密度.结果显示,碳纳米管的能带结构与石墨的层状几何结构相似,能量的变化只在kz=0和kz=0.5平面之间沿着c轴方向出现.B原子取代C原子使价带和导带分别分裂为两个和三个能带.对Ne原子的吸附使价带能量沿着c轴方向升高并导致Fermi面附近的态密度下降.Ne原子的吸附在谷位H最稳定,顶位A其次.C-C间σ键的弯曲使Ne原子吸附在桥位b1比桥位b2处更为稳定.Ne原子在管外的吸附均为放热过程,而管内则为吸热过程.结构分析表明Ne原子对C原子有排斥作用,对B原子却具有吸引作用.B原子取代C原子的位置略凸出于CNT的管壁之外,使Ne原子的吸附能增加.     

硼原子掺杂对碳纳米管吸附Ne原子影响的第一性原理计算

采用基于第一性原理的密度泛函理论（DFT）和局域密度近似（LDA）方法,优化计算得到碳纳米管（CNT）,硼原子取代碳原子及其吸附氖原子前后系统的几何结构,能量,电子能带和态密度。结果显示,碳纳米管的能带结构与石墨的层状几何结构相似,能量的变化只在kz=0和kz=0.5平面之间沿着c轴方向出现。B原子取代C原子使价带和导带分别分裂为两个和三个能带。对Ne原子的吸附使价带能量沿着c轴方向升高并导致Fermi面附近的态密度下降。Ne原子的吸附在谷位H最稳定,顶位A其次。C-C间σ键的弯曲使Ne原子吸附在桥位b1比桥位b2处更为稳定。Ne原子在管外的吸附均为放热过程,而管内则为吸热过程。结构分析表明Ne原子对C原子有排斥作用,对B原子却具有吸引作用。B原子取代C原子的位置略凸出于CNT的管壁之外,使Ne原子的吸附能增加。     

基于有限元软件分析碳纳米管的最佳阵列密度

利用有限元软件ANSYS,对碳纳米管的最佳阵列密度进行了分析。针对碳纳米管阵列静电场分布的特点,建立了碳纳米管的模型,确定了模型的边界条件。为了便于对计算结果进行对照,在分析时采用的参数是:阵列周期T=2000nm,单根碳纳米管长度L=1μm,顶端半径r=2nm。通过计算得到了单根碳纳米管的场增强因子为321。在长度L和顶端半径r不变的情况下,使用了参数化设计语言,计算了在不同周期(200～4000μm)下碳纳米管场增强因子随周期变化的情况,进一步利用Fowler Nordheim函数得到最佳阵列周期(1600μm)。结果证明,利用有限元软件,其分析过程不仅正确性,而且实用,并且为此类问题的解决提供了一个通用的方法。     

A comprehensive study of sound pressure in a finite-length fluid-filled multi-walled carbon nanotube

The aim of this paper is to analyze vibrational behavior and the sound wave propagation in the finite-length fluid-filled multi-walled carbon nanotubes (MWCNTs) and to determine the exact sound pressure load effect on it, and compare it to what has been used by the other researchers. For this purpose, the solution of the modified complex Helmholtz equation is derived by considering the non-rigidity of the CNT and the wave reflections at the open ends of the MWCNT. These investigations are very important for potential application of CNT-filled polymeric foam that is used as sound absorber. In this paper, in formulating the sound pressure load exerted on the innermost tube of the finite-length fluid-filled MWCNT, the following points have been studied for the first time: (i) the energy loss in the fluid, which cannot be ignored in the high frequency analysis; (ii) the non-rigidity of the MWCNT through considering finite acoustical impedance for its walls; (iii) the wave reflections at the open ends of the finite-length MWCNT to calculate the sound pressure load term which is coupled with the dynamic equations of motion for the finite-length fluid-filled MWCNT. The results show that ignoring the mentioned points would cause errors in the prediction of the sound pressure load exerted on the finite-length fluid-filled MWCNT.     

Size effect of spin-polarized transport in FM/Single-walled carbon nanotube/FM junctions

We investigated theoretically in detail the size effect of spin-polarized transport in FM/Single-walled carbon nanotube/FM junctions (FM/SWCNT/FM) consisting of the achiral types of tubes: armchair tubes and zigzag tubes. The results show that the spin-polarized transport has different oscillation behaviors with the junction?s size in these two junctions. And the effect of tunnel magnetoresistance (TMR) in zigzag tube is stronger than that in armchair tubes. For all zigzag tubes when the size exceeds a limit the size effect on TMR disappears and TMR value reaches one maximum 20%. Furthermore, for each family of zigzag tubes, this limit of size increases with increasing tube?s radius. For short zigzag tubes the TMR can be negative at some special sizes. And the negative TMR value can reach −12%$-12\text{\%}$ at the angle π. Finally, except for the zero angel, the obtained results show that for all zigzag tubes the extremum of TMR is at the angle π  . For all armchair tubes, the TMR value has one oscillation of small amplitude with the increase of angle and it has two extrema: the maximum at π/2$\pi /2$ and the minimum at π, respectively.     

Extraction of dispersion curves for waves propagating in free complex waveguides by standard finite element codes

This paper presents a fast and reliable method, for obtaining all the range of dispersion curves for wave propagation usually used in practice, by numerical simulation only, via common commercial finite element codes. Essentially, the method is based on a simple and robust approach, consisting in a few series of modal analyses for a representative part of the inspected structure. In this way, for different wave lengths, one can find the mode shapes and corresponding natural frequencies by solving some real, symmetric and well numerically conditioned eigenvalue problems. The method allows the extraction of propagating modes only and, in spite of not producing continuous dispersion curves, it is not susceptible to aliasing effects, as some similar methods are. Additionally, complete graphical representations of guided waves are possible with some minor calculus effort.     

Methane in carbon nanotube: molecular dynamics simulation

The behaviour of methane molecules inside carbon nanotubes at room temperature is studied using classical molecular dynamics simulations. A methane molecule is represented either by a shapeless super-atom or by a rigid set of five interaction centres localized on atoms. Different loadings of methane molecules ranging from the dense gas density to the liquid density, and the influence of flexibility of the CNT on structural and dynamic properties of confined molecules are considered. The simulation results show the decreases of the diffusion coefficient of methane molecules with density. At higher densities diffusion coefficient values are almost independent of molecular shape, but at low densities one observes faster motion of the super-atom molecule than that for the tetrahedral model of the molecule. For loadings of methane considered here the nanotube flexibility, introduced by the reactive empirical bond order (REBO) potential for interactions between carbon atoms of nanotube, does not have an effect on diffusivity of methane molecules, and its impact on the molecular structure is weak. It is found that methane molecules in the vicinity of the nanotube wall show tripod orientation with respect to the nanotube surface.     

Wave propagation in double walled carbon nanotubes by using doublet mechanics theory

Flexural and axial wave propagation in double walled carbon nanotubes embedded in an elastic medium and axial wave propagation in single walled carbon nanotubes are investigated. A length scale dependent theory which is called doublet mechanics is used in the analysis. Governing equations are obtained by using Hamilton principle. Doublet mechanics results are compared with classical elasticity and other size dependent continuum theories such as strain gradient theory, nonlocal theory and lattice dynamics. In addition, experimental wave frequencies of graphite are compared with the doublet mechanics theory. It is obtained that doublet mechanics gives accurate results for flexural and axial wave propagation in nanotubes. Thus, doublet mechanics can be used for the design of electro-mechanical nano-devices such as nanomotors, nanosensors and oscillators.     

激光激发黏弹表面波有限元数值模拟

研究黏弹性材料中激光激发的Rayleigh波的传播特征. 考虑到黏弹性材料的黏性特征,在频域内建立黏弹性材料中激光激发Rayleigh波的有限元数值模型. 在验证有限元频域数值模型正确性的基础上,模拟脉冲激光作用在黏弹性材料上激发出Rayleigh波,进而讨论激光激发的黏弹Rayleigh波的传播特征,并比较黏弹性材料与弹性材料中激光激发的Rayleigh波差异,同时分析了材料的黏性劲度参量变化对Rayleigh波特征的影响. 关键词： 表面波 激光超声 有限元方法 黏弹性     

Waves and energy in random elastic guided media through the stochastic wave finite element method

Energy propagation in random viscoelastic media is considered in this Letter. The forced response of uncertain waveguide subject to time harmonic loading is treated. This energy model is based on a spectral approach called the “Stochastic Wave Finite Element” (SWFE) method which is detailed in this Letter. Assuming that the random properties are spatially homogeneous in the media, the SWFE is a hybridization of the deterministic wave finite element and a parametric probabilistic approach. The proposed model is applicable in a wide frequency band with reduced time consumption. Numerical examples show the effectiveness of the proposed approach to predict the statistics of kinematic and quadratic variables of guided wave propagation. The results are compared to Monte Carlo simulations.     

Size effect of quantum conductance in carbon nanotube Y-Junctions

This paper studies the quantum conductance properties of three-terminated carbon nanotube Y-junctions, which are built by connecting three (5,5) single-walled carbon nanotubes. The results show that the quantum conductance at the Fermi energy oscillates periodically with the junction's size, and the number of oscillating periodic layers is 3 which is the same as that in the two terminated $(10,0)/m(5,5)/(10,0)$ junctions. Moreover, this Y-junction with different size exhibits obvious different distribution of electron current in the two drain branches, called shunt valve effect of electronic current. Thus the degree of this effect can be controlled and modulated directly by constructing the three branches' sizes or the distribution of defect. The results show in detail that the difference between the two drain currents can be up to two times for some constructions with special sizes. In addition, the uniform distribution of defects in the Y-junction leads to lower quantum conductance than that of other defect configurations.     

The finite element method for micro-scale modeling of ultrasound propagation in cancellous bone

Quantitative ultrasound for bone assessment is based on the correlations between ultrasonic parameters and the properties (mechanical and physical) of cancellous bone. To elucidate the correlations, understanding the physics of ultrasound in cancellous bone is demanded. Micro-scale modeling of ultrasound propagation in cancellous bone using the finite-difference time-domain (FDTD) method has been so far utilized as one of the approaches in this regard. However, the FDTD method accompanies two disadvantages: staircase sampling of cancellous bone by finite difference grids leads to generation of wave artifacts at the solid–fluid interface inside the bone; additionally, this method cannot explicitly satisfy the needed perfect-slip conditions at the interface. To overcome these disadvantages, the finite element method (FEM) is proposed in this study. Three-dimensional finite element models of six water-saturated cancellous bone samples with different bone volume were created. The values of speed of sound (SOS) and broadband ultrasound attenuation (BUA) were calculated through the finite element simulations of ultrasound propagation in each sample. Comparing the results with other experimental and simulation studies demonstrated the capabilities of the FEM for micro-scale modeling of ultrasound in water-saturated cancellous bone.     

用有限电流元法识别HL-2A 装置的等离子体边界

在电流丝模型对HL-2A装置等离子体边界重建取得满意结果[3]、[5]的基础上，本文用有限电流元模型对HL-2A等离子体边界进行了重建研究。计算和实验结果表明，在通常情况下，有限电流元模型比固定电流丝模型的重建误差稍小，前者误差小于3mm，后者误差小于6mm。当部分有限电流元分布在等离子体边界之外时，用有限电流元模型仍然可以成功重建边界。有限电流元的位置在一定范围内变化时，重建的误差都很小。用普通奔腾4 2.4GHz PC机计算一组等离子体放电边界的时间不超过1ms。有限电流元法能准确而快速地识别等离子体的偏滤器位形，这对于HL-2A装置的实时位形控制是基本和重要的。     

周期孔洞区域中热力耦合问题的双尺度有限元计算

复合材料的研究中经常遇到具有周期孔洞结构的材料,由于区域的小周期性及剧烈振荡性,用传统的有限元计算方法来计算这些材料对应的问题时需要大量的计算机存储空间及计算时间.对这类材料的热力耦合问题给出了一种新型的高阶双尺度渐近解,得到了对应的均匀化常数、均匀化方程及对应的有限元算法.数值算例表明,周期单胞的局部结构对局部应力与应变有较大的影响.算法对数值模拟这类材料的力学行为是高效和可行的. 关键词： 双尺度方法 热力耦合 周期孔洞区域 有限元方法     

Propagations of Rayleigh and Love waves in ZnO films/glass substrates analyzed by three-dimensional finite element method

Propagation characteristics of surface acoustic waves(SAWs) in ZnO films/glass substrates are theoretically investigated by the three-dimensional(3D) finite element method. At first, for(11ˉ20) ZnO films/glass substrates, the simulation results confirm that the Rayleigh waves along the [0001] direction and Love waves along the [1ˉ100] direction are successfully excited in the multilayered structures. Next, the crystal orientations of the ZnO films are rotated, and the influences of ZnO films with different crystal orientations on SAW characterizations, including the phase velocity, electromechanical coupling coefficient, and temperature coefficient of frequency, are investigated. The results show that at appropriate h/λ, Rayleigh wave has a maximum k~2 of 2.4% in(90°, 56.5°, 0°) ZnO film/glass substrate structure; Love wave has a maximum k~2 of 3.81% in(56°, 90°, 0°) ZnO film/glass substrate structure. Meantime, for Rayleigh wave and Love wave devices, zero temperature coefficient of frequency(TCF) can be achieved at appropriate ratio of film thickness to SAW wavelength. These results show that SAW devices with higher k~2 or lower TCF can be fabricated by flexibly selecting the crystal orientations of ZnO films on glass substrates.     

The microdroplet test: experimental and finite element analysis of the dependance of failure mode on droplet shape

The microdroplet technique is usually designed as a fibre embedded in a drop of resin and subsequently pulled out while the drop is being supported by two knife edges, resulting in either debonding of the droplets from the fibres, or breakage of the fibres before debonding can occur. In this study, the microdroplet technique was performed using a platinum ring with a 40 μm hole instead of the usual two knife edges, giving an axisymmetric geometry, load and stress distribution. Glass/phenolic and glass/polyester composite systems were tested experimentally and subsequent finite element modelling studies were performed to assess the variation of droplet size, and contact angle between the droplet and fibre. It was found that contact angle is of major influence in the proposed failure model. This study characterizes the influence of the contact angle between the droplet and the fibre on the subsequent stress distribution in the microdroplet specimen.