Investigation of stress-strain behavior of single walled carbon nanotube/rubber composites by a multi-scale finite element method

The excellent properties of carbon nanotubes have generated technological interests in the development of nanotube/rubber composites. This paper describes a finite element formulation that is appropriate for the numerical prediction of the mechanical behavior of rubber-like materials which are reinforced with single walled carbon nanotubes. The considered composite material consists of continuous aligned single walled carbon nanotubes which are uniformly distributed within the rubber material. It is assumed that the carbon nanotubes are imperfectly bonded with the matrix. Based on the micromechanical theory, the mechanical behavior of the composite may be predicted by utilizing a representative volume element. Within the representative volume element, the reinforcement is modeled according to its atomistic microstructure. Therefore, non-linear spring-based line elements are employed to simulate the discrete geometrical structure and behavior of the single-walled carbon nanotube. On the other hand, the matrix is modeled as a continuum medium by utilizing solid elements. In order to describe its behavior an appropriate constitutive material model is adopted. Finally, the interfacial region is simulated via the use of special joint elements of variable stiffness which interconnect the two materials in a discrete manner. Using the proposed multi-scale model, the stress-strain behavior for various values of reinforcement volume fraction and interfacial stiffness is extracted. The influence of the single walled carbon nanotube addition within the rubber is clearly illustrated and discussed.     

Nonlocal shell model for elastic wave propagation in single- and double-walled carbon nanotubes

This paper investigates the transverse and torsional wave in single- and double-walled carbon nanotubes (SWCNTs and DWCNTs), focusing on the effect of carbon nanotube microstructure on wave dispersion. The SWCNTs and DWCNTs are modeled as nonlocal single and double elastic cylindrical shells. Molecular dynamics (MD) simulations indicate that the wave dispersion predicted by the nonlocal elastic cylindrical shell theory shows good agreement with that of the MD simulations in a wide frequency range up to the terahertz region. The nonlocal elastic shell theory provides a better prediction of the dispersion relationships than the classical shell theory when the wavenumber is large enough for the carbon nanotube microstructure to have a significant influence on the wave dispersion. The nonlocal shell models are required when the wavelengths are approximately less than 2.36×10⁻⁹ and 0.95×10⁻⁹ m for transverse wave in armchair (15,15) SWCNT and torsional wave in armchair (10,10) SWCNT, respectively. Moreover, an MD-based estimation of the scale coefficient e₀ for the nonlocal elastic cylindrical shell model is suggested. Due to the small-scale effects of SWCNTs and the interlayer van der Waals interaction of DWCNTs, the phase difference of the transverse wave in the inner and outer tube can be observed in MD simulations in wave propagation at high frequency. However, the van der Waals interaction has little effect on the phase difference of transverse wave.     

Continuum models of multi-walled carbon nanotubes

Molecular mechanics (MM) simulations have been carried out to determine energetically favorable double-walled carbon nanotube (DWNT) structures, and analyze their infinitesimal extensional, torsional, radial expansion/contraction, and bending deformations. Loads are applied either to one wall or simultaneously to both walls of an open-ended DWNT. These results are compared against single-walled carbon nanotube (SWNT) results to determine differences and similarities between responses of SWNTs and DWNTs, and the validity of using SWNT results to predict the response of a DWNT. It is found that for small deformations such as simple tension and torsion, results for a DWNT can be derived from those for its constituent SWNTs within 3% error. Results of radial expansion/contraction of a SWNT are used to deduce an expression for the van der Waals force. Based on these results, a continuum model is proposed for a MWNT whose response to mechanical deformations computed using engineering theories is the same as that of the MWNT obtained via MM simulations. The continuum structure is comprised of concentric cylindrical tubes interconnected by truss elements. Young’s modulus, Poisson’s ratio, the thickness of each concentric tube, and the stiffness of the truss elements are given. The proposed continuum model is validated by studying bending and the onset of global buckling deformations of a DWNT and its proposed equivalent continuum structure. Carbon nanotubes can be replaced by their equivalent continuum structures when deriving mechanical properties of nanotube reinforced polymeric composites.     

Non-local continuum modeling of carbon nanotubes: Physical interpretation of non-local kernels using atomistic simulations

The longitudinal, transverse and torsional wave dispersion curves in single walled carbon nanotubes (SWCNT) are used to estimate the non-local kernel for use in continuum elasticity models of nanotubes. The dispersion data for an armchair (10,10) SWCNT was obtained using lattice dynamics of SWNTs while accounting for the helical symmetry of the tubes. In our approach, the Fourier transformed kernel of non-local linear elastic theory is directly estimated by matching the atomistic data to the dispersion curves predicted from non-local 1D rod theory and axisymmetric shell theory. We found that gradient models incur significant errors in both the phase and group velocity when compared to the atomistic model. Complementing these studies, we have also performed detailed tests on the effect of length of the nanotube on the axial and shear moduli to gain a better physical insight on the nature of the true non-local kernel. We note that unlike the kernel from gradient theory, the numerically fitted kernel becomes negative at larger distances from the reference point. We postulate and confirm that the fitted kernel changes sign close to the inflection point of the interatomic potential. The numerically computed kernels obtained from this study will aid in the development of improved and efficient continuum models for predicting the mechanical response of CNTs.     

Application of nonlocal beam models for carbon nanotubes

Investigations of wave and vibration properties of single- or multi-walled carbon nanotubes based on nonlocal beam models have been reported recently. However, there are numerous inconsistencies in the handling of the governing equations, applied forces, and boundary conditions based on some of the reported nonlocal beam models. In this paper, the consistent equations of motion for the nonlocal Euler and Timoshenko beam models are provided, and some issues on the nonlocal beam theories are discussed. The models are then applied to the studies of wave properties of single- and double-walled nanotubes. The wave and vibration properties of the nanotubes based on the presented nonlocal beam equations are studied, and scale effects are discussed.     

Effects of shear deformation on vibration of doublewalled carbon nanotubes embedded in an elastic medium

In this study, free vibration of simply supported multi-walled carbon nanotubes (CNTs) embedded in an elastic medium was investigated by using the generalized shear deformation-beam theory (GSDBT). The effects of surrounding elastic medium, which is considered as a spring, defined by the Winkler model, and van der Waals forces from adjacent nanotubes are taken into account. Third-order shear deformation (TOSD) theory is used to study free vibration of a multi-walled carbon nanotube embedded in an elastic medium. Unlike Timoshenko beam theory, TOSD theory satisfies zero traction boundary conditions on the upper and lower surface of the structures, so there is no need to use a shear correction factor. Free vibration frequencies and amplitude ratios were obtained for various sides to thickness ratios and elastic medium effects and results are compared with previous studies. The results showed that significant difference exist between TOSD and Euler beam theory. It is also interesting to note that, although frequency parameter is increasing by increasing stiffness of embedded medium, amplitude ratios are insensitive to stiffness of embedded elastic medium. Dedicated to the honorable memory of my beloved mother Fatma Aydogdu (Romania,1933-Tekirdag, August 7, 2007)     

Effect of small size on dispersion characteristics of wave in carbon nanotubes

Effect of small size on dispersion characteristics of waves in multi-walled carbon nanotubes is investigated using an elastic shell model. Dynamic governing equations of the carbon nanotube are formulated on the basis of nonlocal elastic theory. The relationship between wavenumber and frequency of wave propagation is obtained from the solution of the eigenvalue equations. The numerical results show that the dispersion characteristics of wave in the multi-walled carbon nanotube are affected by the small size. Effect of small size is not obvious for the smaller wavenumber, and it will arise and increase gradually with the increase of the wavenumber. Effect of the small size will decrease as the inner radius of carbon nanotubes increases. In addition, the explicit expressions of the cut-off frequencies are derived. The results show that the cut-off frequencies cannot be influenced by the small size of carbon nanotubes.     

初始应力对碳纳米管横波传播的影响

本文研究初始应力对碳纳米管在极高频率（大于1THz）下横波传播的影响。计算结果表明：轴向初始应力的存在除了改变碳纳米管的横向波速和管间振幅比的大小（压应力时横向波速降低，管间振幅比增加，拉应力时结论相反）外，还会影响其横向波速的数目。双层碳纳米管受轴向初始压应力时，在某个频率区域存在最多三个横向波速，与受轴向初始拉应力和未受轴向应力时最多只存在两个横向波速有所不同。     

A single degree of freedom ‘lollipop’ model for carbon nanotube bundle formation

Current carbon nanotube (CNT) synthesis methods include the production of ordered, free-standing vertically aligned arrays, the properties of which are partially governed by interactions between adjacent tubes. Using material parameters determined by atomistic methods, here we represent individual CNTs by a simple single degree of freedom ‘lollipop’ model to investigate the formation, mechanics, and self-organization of CNT bundles driven by weak van der Waals interactions. The computationally efficient simple single degree of freedom model enables us to study arrays consisting of hundreds of thousands of nanotubes. The effects of nanotube parameters such as aspect ratio, bending stiffness, and surface energy, on formation and bundle size, as well as the intentional manipulation of bundle pattern formation, are investigated. We report studies with both single wall carbon nanotubes (SWCNTs) and double wall carbon nanotubes (DWCNTs) with varying aspect ratios (that is, varying height). We calculate the local density distributions of the nanotube bundles and show that there exists a maximum attainable bundle density regardless of an increase in surface energy for nanotubes with given spacing and stiffness. In addition to applications to CNTs, our model can also be applied to other types of nanotube arrays (e.g. protein nanotubes, polymer nanofilaments).     

A reappraisal of the computational modelling of carbon nanotubes conveying viscous fluid

By using the Euler–Bernoulli classical beam theory to model the nanotube as a continuum structure, a reevaluation of the computational modelling of carbon nanotubes conveying viscous fluid is undertaken in this paper, with some fresh insights as to if the viscosity of flowing fluid does influence the free vibration of the nanotube. It is found that during the flow of a fluid through a nanotube, modelled as a continuum beam, the effect of viscosity of flowing fluid on the vibration and instability of CNTs can be ignored.     

双层碳纳米管在扭矩作用下的屈曲

考虑双层碳纳米管层间范德华力的作用,利用连续介质力学的壳体理论,建立了扭矩作用下碳纳米管屈曲问题的双层弹性壳体模型,给出了相应的临界屈曲扭矩,分析了双层碳纳米管层间范德华力对临界屈曲扭矩的影响。     

Shell element based model for wave propagation analysis in multi-wall carbon nanotubes

A spectrally formulated finite element is developed to study very high frequency elastic waves in carbon nanotubes (CNTs). A multi-walled nanotube (MWNT) is modelled as an assemblage of shell elements connected throughout their length by distributed springs, whose stiffness is governed by the van der Waals force acting between the nanotubes. The spectral element is formulated using the recently developed strategy based on singular value decomposition (SVD) and polynomial eigenvalue problem (PEP). The element can model a MWNT with any number of walls. Studies are carried out to investigate the effect of the number of walls on the spectrum and dispersion relation. The importance of shell element based model over the beam model is established. The zone of validity of the previously developed beam model is also investigated. It is shown that the shell model is required to capture the symmetric Lamb wave modes. It is also shown through numerical examples that the developed element efficiently captures the response of MWNT for Tera-hertz level frequency loading.     

Asymptotic frequencies of various damped nonlocal beams and plates

A striking difference between the conventional local and nonlocal dynamical systems is that the later possess finite asymptotic frequencies. The asymptotic frequencies of four kinds of nonlocal viscoelastic damped structures are derived, including an Euler–Bernoulli beam with rotary inertia, a Timoshenko beam, a Kirchhoff plate with rotary inertia and a Mindlin plate. For these undamped and damped nonlocal beam and plate models, the analytical expressions for the asymptotic frequencies, also called the maximum or escape frequencies, are obtained. For the damped nonlocal beams or plates, the asymptotic critical damping factors are also obtained. These quantities are independent of the boundary conditions and hence simply supported boundary conditions are used. Taking a carbon nanotube as a numerical example and using the Euler–Bernoulli beam model, the natural frequencies of the carbon nanotubes with typical boundary conditions are computed and the asymptotic characteristics of natural frequencies are shown.     

A structural mechanics approach for predicting the mechanical properties of carbon nanotubes

Based on molecular mechanics, a structural mechanics model of carbon nanotubes (CNTs) was developed with special consideration given to the bending stiffness of the graphite layer. The potentials associated with the atomic interactions within a CNT were evaluated by the strain energies of beam elements which serve as structural substitutions of covalent bonds in a CNT. In contrast to the original model developed by Li and Chou (Int. J. Solids Struct. 40(10):2487–2499, 2003), in the current model the out-of-plane deformation (inversion) of the bond was distinguished from the in-plane deformation by considering a rectangular cross-section for the beam element. Consequently, the model is able to study problems where the effect of local bending of the graphite layer in a carbon nanotube is significant. A closed-form solution of the sectional properties of the beam element was derived analytically. The model was verified through the analysis of rolling a graphite sheet into a carbon nanotube. Using the present model, the buckling behavior of nanotubes under bending is simulated. The predicted critical bending angle agrees well with molecular dynamics simulations.     

VIBRATION OF FLUID-FILLED MULTI-WALLED CARBON NANOTUBES SEEN VIA NONLOCAL ELASTICITY THEORY

Vibration characteristics of fluid-filled multi-walled carbon nanotubes axe studied by using nonlocal elastic Fliigge shell model. Vibration governing equations of an N-layer carbon nanotube are formulated by considering the scale effect. In the numerical simulations, the effects of different theories, small-scale, variation of wavenumber, the innermost radius and length of double- walled and triple-walled carbon nanotubes are considered. Vibrational frequencies decrease with an increase of scale coefficient, the innermost radius, length of nanotube and effects of wall number are negligible. The results show that the cut-off frequencies can be influenced by the wall number of nanotubes.     

GUIDED CIRCUMFERENTIAL WAVES IN DOUBLE-WALLED CARBON NANOTUBES

A model of guided circumferential waves propagating in double-walled carbon nan- otubes is built by the theory of wave propagation in continuum mechanics,while the van der Waals force between the inner and outer nanotube has been taken into account in the model.The dispersion curves of the guided circumferential wave propagation are studied,and some dispersion characteristics are illustrated by comparing with those of single-walled carbon nanotubes.It is found that in double-walled carbon nanotubes,the guided circumferential waves will propagate in more dispersive ways.More interactions between neighboring wave modes may take place.In particular,it has been found that a couple of wave modes may disappear at a certain frequency and that,while a couple of wave modes disappear,another new couple of wave modes are excited at the same wave number.     

A microstructure-dependent Timoshenko beam model based on a modified couple stress theory

A microstructure-dependent Timoshenko beam model is developed using a variational formulation. It is based on a modified couple stress theory and Hamilton's principle. The new model contains a material length scale parameter and can capture the size effect, unlike the classical Timoshenko beam theory. Moreover, both bending and axial deformations are considered, and the Poisson effect is incorporated in the current model, which differ from existing Timoshenko beam models. The newly developed non-classical beam model recovers the classical Timoshenko beam model when the material length scale parameter and Poisson's ratio are both set to be zero. In addition, the current Timoshenko beam model reduces to a microstructure-dependent Bernoulli-Euler beam model when the normality assumption is reinstated, which also incorporates the Poisson effect and can be further reduced to the classical Bernoulli-Euler beam model. To illustrate the new Timoshenko beam model, the static bending and free vibration problems of a simply supported beam are solved by directly applying the formulas derived. The numerical results for the static bending problem reveal that both the deflection and rotation of the simply supported beam predicted by the new model are smaller than those predicted by the classical Timoshenko beam model. Also, the differences in both the deflection and rotation predicted by the two models are very large when the beam thickness is small, but they are diminishing with the increase of the beam thickness. Similar trends are observed for the free vibration problem, where it is shown that the natural frequency predicted by the new model is higher than that by the classical model, with the difference between them being significantly large only for very thin beams. These predicted trends of the size effect in beam bending at the micron scale agree with those observed experimentally. Finally, the Poisson effect on the beam deflection, rotation and natural frequency is found to be significant, which is especially true when the classical Timoshenko beam model is used. This indicates that the assumption of Poisson's effect being negligible, which is commonly used in existing beam theories, is inadequate and should be individually verified or simply abandoned in order to obtain more accurate and reliable results.     

NONLINEAR DYNAMIC INSTABILITY OF DOUBLE-WALLED CARBON NANOTUBES UNDER PERIODIC EXCITATION

A multiple-elastic beam model based on Euler-Bernoulli-beam theory is presented to investigate the nonlinear dynamic instability of double-walled nanotubes. Taking the geometric nonlinearity of structure deformation, the effects of van der Waals forces as well as the non- coaxial curvature of each nested tube into account, the nonlinear parametric vibration governing equations are derived. Numerical results indicate that the double-walled nanotube （DWNT） can be considered as a single column when the van der Waals forces are sufficiently strong. The stiffness of medium could substantially reduce the area of the nonlinear dynamic instability region, in particular, the geometric nonlinearity can be out of account when the stiffness is large enough. The area of the principal nonlinear instability region and its shifting distance aroused by the nonlinearity both decrease with the increment of the aspect ratio of the nanotubes.     

铁木辛柯梁中的卸载弯曲波及二次断裂

半无限长梁承受恒定弯矩作用后, 如果自由端的初始弯矩突然释放, 将在梁中激发出一列卸载弯曲应力波. 采用铁木辛柯梁和瑞利梁来研究突然卸载所激发出的弯曲波的传播特征. 利用拉普拉斯变换方法进行分析, 首先推导出铁木辛柯梁和瑞利梁中的卸载弯曲波的像函数解析解, 采用数值反变换方法给出了时域上波传播的响应解, 并研究了梁中各点的横向位移、弯矩和剪力随时间的变化规律. 计算结果表明: 与简化的欧拉梁不同, 旋转惯性的引入使铁木辛柯梁和瑞利梁中的弯曲波传播具有强烈的局部化效应, 特别是梁中各点经历的弯矩变化, 和其距离自由端的位置相关, 不同时刻的弯矩峰值大小不同;瑞利梁中离自由端不同距离各点的峰值弯矩先增大后降低, 最后达到一个渐近值;铁木辛柯梁中各点的峰值弯矩总体上随着时间单调增大到同一个渐近值, 该渐近值与欧拉梁中的峰值弯矩值相同, 均为1.43.切应力效应的引入进一步降低了铁木辛柯梁中卸载弯曲波的波速, 同时也使得铁木辛柯梁中弯矩峰值的最大值小于瑞利梁中的最大值. 对于脆性细长梁的纯弯曲断裂, 铁木辛柯梁可以较好地预测二次断裂的发生位置, 相应的碎片尺寸约为7倍梁横截面厚度.