Molecular structural mechanics approach to carbon nanotubes on graphics processing units

A molecular structural mechanics approach to carbon nanotubes on graphics processing units (GPUs) is reported. As a powerful parallel and relatively low cost processor, the GPU is used to accelerate the computations of the molecular structural mechanics approach. The data structures, matrix-vector multiplication algorithm, texture reduction algorithm, and ICCG method on the GPU are presented. The computations for Young's moduli of carbon nanotubes by the molecular structural mechanics approach on the GPU show its accuracy. The running times of large degree of freedom (DOF) carbon nanotubes, whose DOF is larger than 100,000, on the GPU are compared against those on the CPU, proving the GPU can accelerate the computations of the molecular structural mechanics approach to carbon nanotubes.     

An analytical molecular structural mechanics model for the mechanical properties of carbon nanotubes

An analytical molecular structural mechanics model for the prediction of mechanical properties of defect-free carbon nanotubes is developed by incorporating the modified Morse potential with an analytical molecular structural model. The developed model is capable of predicting Young’s moduli, Poisson’s ratios and stress–strain relationships of carbon nanotubes under tension and torsion loading conditions. Results on the mechanical properties of single-walled carbon nanotubes show that Young’s moduli of carbon nanotubes are sensitive to the tube diameter and the helicity. Young’s moduli of both armchair and zigzag carbon nanotubes increase monotonically and approach Young’s modulus of graphite when the tube diameter is increased. The nonlinear stress–strain relationships for defect-free nanotubes have been predicted, which gives a good approximation on the ultimate strength and strain to failure of nanotubes. Armchair nanotubes exhibit higher tensile strength than zigzag nanotubes but their torsion strengths are identical based on the present study. The present theoretical investigation provides a very simple approach to predict the mechanical properties of carbon nanotubes.     

A molecular mechanics approach for analyzing tensile nonlinear deformation behavior of single-walled carbon nanotubes

In this paper, by capturing the atomic information and reflecting the behaviour governed by the nonlinear potential function, an analytical molecular mechanics approach is proposed. A constitutive relation for single-walled carbon nanotubes (SWCNT’s) is established to describe the nonlinear stress-strain curve of SWCNT’s and to predict both the elastic properties and breaking strain of SWCNT’s during tensile deformation. An analysis based on the virtual internal bond (VIB) model proposed by P. Zhang et al. is also presented for comparison. The results indicate that the proposed molecular mechanics approach is indeed an acceptable analytical method for analyzing the mechanical behavior of SWCNT’s. The project supported by the National Natural Science Foundation of China (10121202, 90305015 and 10328203), the Key Grant Project of Chinese Ministry of Education (0306) and the Research Grants Council of the Hong Kong Special Administrative Region, China (HKU 7195/04E).     

Zigzag carbon nanotubes—Molecular/structural mechanics and the finite element method

This paper discusses in details the relation between the bond bending stiffness used in molecular mechanics and the bending stiffness used in structural mechanics for zigzag carbon nanotubes (CNTs).Recent publications assumed the structural bending stiffness EI/a to be a constant and set it equal to the molecular bond bending stiffness C. By developing a closed form expression for the deformation of zigzag CNTs under simple tension, we suggest that the relation between EI/a and C is more complex. It actually depends on the bond bending stiffness C, the torsional angle φ and the lattice translational index n. In the limit of an infinite tube radius, which represents a graphene sheet, EI/a tends to C/2. Numerical simulations are also presented that validate the results.     

金属-碳管复合结构的计算力学研究

系统地研究了金属-碳纳米管复合结构的力学行为,考察了单轴压缩载荷作用下填充管的临界屈曲应变对管内金属原子数目的依赖性,分析了管的几何特征,包括管径、管长及手性,对填充管变形与力学行为的影响,并与连续体力学模型的预测进+行了对比分析.本文的研究结果对金属-碳管复合结构的理论研究和工程应用都具有较好的指导意义.     

Multi-field approach in mechanics of structural solids

We overview the basic concepts, models, and methods related to the multi-field continuum theory of solids with complex structures. The multi-field theory is formulated for structural solids by introducing a macrocell consisting of several primitive cells and, accordingly, by increasing the number of vector fields describing the response of the body to external factors. Using this approach, we obtain several continuum models and explore their essential properties by comparison with the original structural models. Static and dynamical problems as well as the stability problems for structural solids are considered. We demonstrate that the multi-field approach gives a way to obtain families of models that generalize classical ones and are valid not only for long-, but also for short-wavelength deformations of the structural solids. Some examples of application of the multi-field theory and directions for its further development are also discussed.     

Material and structural instabilities of single-wall carbon nanotubes

The nonlinear atomistic interactions usually involve softening behavior. Instability resulting directly from this softening are called the material instability, while those unrelated to this softening are called the structural instability. We use the finite-deformation shell theory based on the interatomic potential to show that the tension instability of single-wall carbon nanotubes is the material instability, while the compression and torsion instabilities are structural instability.     

大规模并行结构动力分析分层计算方法

多核分布式存储超级计算机的兴起为大规模并行结构动力分析提供了强有力的计算工具。根据多核分布式计算环境的特点,提出了一种大规模并行结构动力分析分层计算方法。该方法在传统隐式动力分析的区域分解法的基础上,利用两级分区和两次缩聚策略进行求解。不但通过进一步缩减求解问题规模有效提高了界面方程的收敛速度,而且通过三层并行计算有效提高了通信效率。该方法并不对有限元模型引入近似,属于精确的动力子区域分层计算方法。典型数值算例表明,该方法计算精度与商业软件ANSYS完全法求解精度相当;同传统区域分解法相比,该方法能够获得较高的并行计算性能。     

A semi-analytical approach for calculating the equilibrium structure and radial breathing mode frequency of single-walled carbon nanotubes

A semi-analytical model for determining the equi-librium configuration and the radial breathing mode (RBM) frequency of single-wall carbon nanotubes (CNTs) is pre-sented. By taking advantage of the symmetry characteristics, a CNT structure is represented by five independent vari-ables. A line search optimization procedure is employed to determine the equilibrium values of these variables by minimizing the potential energy. With the equilibrium con-figuration obtained, the semi-analytical model enables an efficient calculation of the RBM frequency of the CNTs. The radius and radial breathing mode frequency results obtained from the semi-analytical approach are compared with those from molecular dynamics (MD) and ab initio calculations. The results demonstrate that the semi-analytical approach offers an efficient and accurate way to determine the equilib-rium structure and radial breathing mode frequency of CNTs.     

结构力学教材中某教学内容的补充

给出了一组平行荷载直接沿着纵梁移动时,主梁承受结点荷载作用下绝对最大弯矩的计算方法. 从理论联系实际的角度,填补了现行结构力学教材中关于结点荷载作用下,计算主梁绝对最大弯矩的空白. 该内容若能够写入结构力学教材,将会使现行教材中影响线的内容安排上前后更能够良好地呼应,该问题的解决能更好地体现出影响线的工具性地位.     

Using continuous models in the analysis of vibrational spectra for carbon nanotubes

The rod models of longitudinal, torsional, and bending vibrations are used to find the natural vibration spectra of a carbon nanotube. The spectrum of natural radial vibrations is found using the membrane theory of cylindrical shells. The coefficients of these models are chosen by comparing the results obtained on the basis of the micromodel with the Keating interaction potential in the framework of the long-wave approximation and on the basis of a continuous model. It is shown that the spectra of longitudinal, radial, and torsional vibrations of the carbon nanotube are of the same order of magnitude (the minimum frequency is about 10¹¹ Hz), whereas the natural frequency spectrum for the bending vibrations is of two orders of magnitude less (the minimum frequency is about 10⁹ Hz). These spectra belong to the super-high frequency range.     

A new approach to the vakonomic mechanics

The aim of this paper was to show that the Lagrange–d’Alembert and its equivalent the Gauss and Appel principle are not the only way to deduce the equations of motion of the nonholonomic systems. Instead of them we consider the generalization of the Hamiltonian principle for nonholonomic systems with non-zero transpositional relations. We apply this variational principle, which takes into the account transpositional relations different from the classical ones, and we deduce the equations of motion for the nonholonomic systems with constraints that in general are nonlinear in the velocity. These equations of motion coincide, except perhaps in a zero Lebesgue measure set, with the classical differential equations deduced with the d’Alembert–Lagrange principle. We provide a new point of view on the transpositional relations for the constrained mechanical systems: the virtual variations can produce zero or non-zero transpositional relations. In particular, the independent virtual variations can produce non-zero transpositional relations. For the unconstrained mechanical systems, the virtual variations always produce zero transpositional relations. We conjecture that the existence of the nonlinear constraints in the velocity must be sought outside of the Newtonian mechanics. We illustrate our results with examples.     

Slope stability analysis using fracture mechanics approach

The analysis of slope failure is complicated due to its mechanism as well as the geological history of the slope. In classical slope stability analysis, the slope failure is assessed using the basic continuum mechanics or the limit equilibrium approach. This analysis, however, must be slightly modified when tension cracks exist at the upper edge of the slope. From post-mortem analyses of slope failures in the past, it was found that tension cracks had some considerable importance affecting the failure mechanism of the slope.Some attempts had also been directed in the past towards simple vertical cut slopes with tension cracks. Terzaghi [40]. Using an elasto-plastic model and a few analytical assumptions, Terzaghi [40] obtained an expression for a critical height of a vertical cut slope. However, since the stress distribution is changing during crack propagation, the failure mechanism cannot in principle conjecture from a static (undisturbed) stress field alone. In this report, a unified numerical approach combining Finite Element Method (FEM), fracture mechanics and remeshing technique is used to model the failure analysis of vertical cut slopes with tension cracks. Using this approach, the crack can be extended incrementally under a certain energy based failure criterion (Strain Energy Density criterion - SED) while taking into account the existing stress singularity field in the vicinity of the crack-tip.The use of fracture mechanics in soils, however, poses some difficulties in obtaining its relevant parameters due to the granular structure of soil. Because of its granular structure, the shear strength of soil depends on cohesion and the applied confining pressure making the determination of fracture parameters in soil difficult. These relevant parameters are not yet available in literature and hence, certain assumptions and interpolations had to be made in obtaining these parameters. Future research direction in this area is badly needed. Using a certain set of soil properties and crack geometry, a series of curves relating parameters S (Strain Energy Density Factor) and a non-dimensional variable N ( = H/C - slope height vs. crack distance from edge ratio) for vertical cut slopes can be constructed through numerous parametric studies. These curves can serve as a quick guide to obtain the critical height for a given vertical cut slope geometry with tension cracks.     

现代化教学方法在结构力学教学中的应用

就计算多媒体技术在结构力学教学方面的应用进行了探索和实践,并对多媒体教学课件的研制方法、实施过程和教学效果进行了总结.     

High frequency homogenization for structural mechanics

We consider a net created from elastic strings as a model structure to investigate the propagation of waves through semi-discrete media. We are particularly interested in the development of continuum models, valid at high frequencies, when the wavelength and each cell of the net are of similar order. Net structures are chosen as these form a general two-dimensional example, encapsulating the essential physics involved in the two-dimensional excitation of a lattice structure whilst retaining the simplicity of dealing with elastic strings.Homogenization techniques are developed here for wavelengths commensurate with the cellular scale. Unlike previous theories, these techniques are not limited to low frequency or static regimes, and lead to effective continuum equations valid on a macroscale with the details of the cellular structure encapsulated only through integrated quantities. The asymptotic procedure is based upon a two-scale approach and the physical observation that there are frequencies that give standing waves, periodic with the period or double-period of the cell. A specific example of a net created by a lattice of elastic strings is constructed, the theory is general and not reliant upon the net being infinite, none the less the infinite net is a useful special case for which Bloch theory can be applied. This special case is explored in detail allowing for verification of the theory, and highlights the importance of degenerate cases; the specific example of a square net is treated in detail. An additional illustration of the versatility of the method is the response to point forcing which provides a stringent test of the homogenized equations; an exact Green's function for the net is deduced and compared to the asymptotics.     

An accurate molecular mechanics model for computation of size-dependent elastic properties of armchair and zigzag single-walled carbon nanotubes

In this paper, an analytical solution based on a molecular mechanics model is developed to evaluate the mechanical properties of armchair and zigzag single-walled carbon nanotubes (SWCNTs). Adopting the Perdew–Burke–Ernzerhof (PBE) exchange correlation, the density functional theory (DFT) calculations are performed within the generalized gradient approximation (GGA) to evaluate force constants used in the molecular mechanics model. After that, based on the principle of molecular mechanics, explicit expressions are proposed to obtain surface Young’s modulus, Poisson’s ratio and surface shear modulus of SWCNTs corresponding to both types of armchair and zigzag chiralities. Based on the DFT calculations, it is found that the flexural rigidity of graphene is independent of the type of chirality which indicates the isotropic characteristic of this material. Moreover, it is observed that for the all values of nanotube diameter, surface Young’s modulus for the armchair nanotube is more than that of zigzag nanotube. It is shown that the trend predicted by the present model is in good agreement with other models which confirms the validity as well as the accuracy of the present molecular mechanics model.     

Molecular mechanics method applied to problems of stability and natural vibrations of single-layer carbon nanotubes

The molecular mechanics (MM) method is used to determine the frequencies and natural vibration shapes and to determine the buckling critical parameters and the postcritical deformation shapes of single-walled carbon nanotubes with twisted ends. The following two variants of the MM method are used: the standard MM method and the mixed method of molecular mechanics/molecular structure mechanics method (MM/MSM). Computer simulation shows that the MM/MSM method allows one to obtain acceptable values of frequencies and natural vibration shapes as well as of critical angles of twist, appropriate buckling modes, and postcritical deformation configurations of nanotubes compared with the same characteristics of nanotube free vibrations and buckling obtained by the standard MM method.     

An atomistic-based continuum theory for carbon nanotubes: analysis of fracture nucleation

Carbon nanotubes (CNTs) display unique properties and have many potential applications. Prior theoretical studies on CNTs are based on atomistic models such as empirical potential molecular dynamics (MD), tight-binding methods, or first-principles calculations. Here we develop an atomistic-based continuum theory for CNTs. The interatomic potential is directly incorporated into the continuum analysis through constitutive models. Such an approach involves no additional parameter fitting beyond those introduced in the interatomic potential. The atomistic-based continuum theory is then applied to study fracture nucleation in CNTs by modelling it as a bifurcation problem. The results agree well with the MD simulations.