Estimation of mechanical properties of single wall carbon nanotubes using molecular mechanics approach

Molecular mechanics based finite element analysis is adopted in the current work to evaluate the mechanical properties of Zigzag, Armchair and Chiral Single wall Carbon Nanotubes (SWCNT) of different diameters and chiralities. Three different types of atomic bonds, that is Carbon Carbon covalent bond and two types of Carbon Carbon van der Waals bonds are considered in the carbon nanotube system. The stiffness values of these bonds are calculated using the molecular potentials, namely Morse potential function and Lennard-Jones interaction potential function respectively and these stiffness's are assigned to spring elements in the finite element model of the CNT. The geometry of CNT is built using a macro that is developed for the finite element analysis software. The finite element model of the CNT is constructed, appropriate boundary conditions are applied and the behavior of mechanical properties of CNT is studied.

Internal noise-driven generalized Langevin equation from a nonlocal continuum model

Starting with a micropolar formulation, known to account for nonlocal microstructural effects at the continuum level, a generalized Langevin equation (GLE) for a particle, describing the predominant motion of a localized region through a single displacement degree of freedom, is derived. The GLE features a memory-dependent multiplicative or internal noise, which appears upon recognizing that the microrotation variables possess randomness owing to an uncertainty principle. Unlike its classical version, the present GLE qualitatively reproduces the experimentally measured fluctuations in the steady-state mean square displacement of scattering centers in a polyvinyl alcohol slab. The origin of the fluctuations is traced to nonlocal spatial interactions within the continuum, a phenomenon that is ubiquitous across a broad class of response regimes in solids and fluids. This renders the proposed GLE a potentially useful model in such cases.

Handling large variations in mechanics: Some applications

There is a need to use probability distributions with power-law decaying tails to describe the large variations exhibited by some of the physical phenomena. The Weierstrass Random Walk (WRW) shows promise for modeling such phenomena. The theory of anomalous diffusion is now well established. It has found number of applications in Physics, Chemistry and Biology. However, its applications are limited in structural mechanics in general, and structural engineering in particular. The aim of this paper is to present some mathematical preliminaries related to WRW that would help in possible applications. In the limiting case, it represents a diffusion process whose evolution is governed by a fractional partial differential equation. Three applications of superdiffusion processes in mechanics, illustrating their effectiveness in handling large variations, are presented.

Continuum in the X-Z-Y Weak Bonds: Z= Main Group Elements

The Continuum in the variation of the X-Z bond length change from blue-shifting to red-shifting through zero-shifting in the X-Z---Y complex is inevitable. This has been analyzed by ab-initio molecular orbital calculations using Z= Hydrogen, Halogens, Chalcogens, and Pnicogens as prototypical examples. Our analysis revealed that, the competition between negative hyperconjugation within the donor (X-Z) molecule and Charge Transfer (CT) from the acceptor (Y) molecule is the primary reason for the X-Z bond length change. Here, we report that, the proper tuning of X-and Y-group for a particular Z-can change the blue-shifting nature of X-Z bond to zero-shifting and further to red-shifting. This observation led to the proposal of a continuum in the variation of the X-Z bond length during the formation of X-Z---Y complex. The varying number of orbitals and electrons available around the Z-atom differentiates various classes of weak interactions and leads to interactions dramatically different from the H-Bond. Our explanations based on the model of anti-bonding orbitals can be transferred from one class of weak interactions to another. We further take the idea of continuum to the nature of chemical bonding in general. (C) 2015 Wiley Periodicals, Inc.

A dilation-driven vortex flow in sheared granular materials explains a rheometric anomaly

Granular flows occur widely in nature and industry, yet a continuum description that captures their important features is yet not at hand. Recent experiments on granular materials sheared in a cylindrical Couette device revealed a puzzling anomaly, wherein all components of the stress rise nearly exponentially with depth. Here we show, using particle dynamics simulations and imaging experiments, that the stress anomaly arises from a remarkable vortex flow. For the entire range of fill heights explored, we observe a single toroidal vortex that spans the entire Couette cell and whose sense is opposite to the uppermost Taylor vortex in a fluid. We show that the vortex is driven by a combination of shear-induced dilation, a phenomenon that has no analogue in fluids, and gravity flow. Dilatancy is an important feature of granular mechanics, but not adequately incorporated in existing models.

Fracture mechanics of piezoelectric materials

This paper presents an analysis of crack problems in homogeneous piezoelectrics or on the interfaces between two dissimilar piezoelectric materials based on the continuity of normal electric displacement and electric potential across the crack faces. The explicit analytic solutions are obtained for a single crack in an infinite piezoelectric or on the interface of piezoelectric bimaterials. For homogeneous materials it is found that the normal electric displacement D-2, induced by the crack, is constant along the crack faces which depends only on the remote applied stress fields. Within the crack slit, the perturbed electric fields induced by the crack are also constant and not affected by the applied electric displacement fields. For bimaterials, generally speaking, an interface crack exhibits oscillatory behavior and the normal electric displacement D-2 is a complex function along the crack faces. However, for bimaterials, having certain symmetry, in which an interface crack displays no oscillatory behavior, it is observed that the normal electric displacement D-2 is also constant along the crack faces and the electric field E-2 has the singularity ahead of the crack tip and has a jump across the interface. Energy release rates are established for homogeneous materials and bimaterials having certain symmetry. Both the crack front parallel to the poling axis and perpendicular to the poling axis are discussed. It is revealed that the energy release rates are always positive for stable materials and the applied electric displacements have no contribution to the energy release rates.

Environmental Mechanics Research in China

By recalling mankind's path during past 50 years in the present article, we mainly highlight the significance of environmental issues today. In particular, two major factors leading to environment deterioration in China such as water resources and coal burning are stressed on. Present-day environmental issues are obviously interdisciplinary, of multiple scales and multi-composition in nature. Therefore, a process-based approach for environment research is absolutely necessarily. A series of sub-processes, either physical, chemical or biological, are subsequently analyzed in order to established reasonable parameterization scheme and credible comprehensive model. And we are now in a position to answer questions still open to us, improve existing somewhat empirical engineering approaches and enhance quantitative accuracy in prediction. To illustrate this process-based research approach, three typical examples associated with the Yangtze River Estuary, Loess Plateau and Tenggeli Desert environments have been dealt with respectively. A theoretical model of vertical flow field accounting for runoff and tide interaction has been established to delineate salinity and sediment motion which are responsible for the formation of mouth bar at the outlet and the ecological evolution there. A kinematic wave theory combined with the revised Green-Ampt infiltration formula is applied to the prediction of runoff generation and erosion in three types of erosion region on the Loess Plateau. Three approaches describing water motion in SPAC system in arid areas at different levels have been improved by introducing vegetation sub-models. However, we have found that the formation of a dry sandy layer and biological crust skin are additional primary causes leading to deterioration of water supply and succession of ecological system.

3D Anisotropic Elastoplastic-Damage Model and its Application in Simulating the Behavior of Rock Materials

A 3D anisotropic elastoplastic-damage model was presented based on continuum damage mechanics theory. In this model, the tensor decomposition technique is employed. Combined with the plastic yield rule and damage evolution, the stress tensor in incremental format is obtained. The derivate eigenmodes in the proposed model are assumed to be related with the uniaxial behavior of the rock material. Each eigenmode has a corresponding damage variable due to the fact that damage is a function of the magnitude of the eigenstrain. Within an eigenmodes, different damage evolution can be used for tensile and compressive loadings. This model was also developed into finite element code in explicit format, and the code was integrated into the well-known computational environment ABAQUS using the ABAQUS/Explicit Solver. Numerical simulation of an uniaxial compressive test for a rock sample is used to examine the performance of the proposed model, and the progressive failure process of the rock sample is unveiled.

Mechanics of Adhesion in MEMS-a Review

A review is presented of the mechanics of microscale adhesion in microelectromechanical systems (MEMS). Some governing dimensionless numbers such as Tabor number, adhesion parameter and peel number for microscale elastic adhesion contact are discussed in detail. The peel number is modified for the elastic contact between a rough surface in contact with a smooth plane. Roughness ratio is introduced to characterize the relative importance of surface roughness for microscale adhesion contact, and three kinds of asperity height distributions are discussed: Gaussian, fractal, and exponential distributions. Both Gaussian and exponential distributions are found to be special cases of fractal distribution. Casimir force induced adhesion in MEMS, and adhesion of carbon nanotubes to a substrate are also discussed. Finally, microscale plastic adhesion contact theory is briefly reviewed, and it is found that the dimensionless number, plasticity index of various forms, can be expressed by the roughness ratio.

The Flow Theory of Mechanism-Based Strain Gradient Plasticity

The flow theory of mechanism-based strain gradient (MSG) plasticity is established in this paper following the same multiscale, hierarchical framework for the deformation theory of MSG plasticity in order to connect with the Taylor model in dislocation mechanics. We have used the flow theory of MSG plasticity to study micro-indentation hardness experiments. The difference between deformation and flow theories is vanishingly small, and both agree well with experimental hardness data. We have also used the flow theory of MSG plasticity to investigate stress fields around a stationary mode-I crack tip as well as around a steady state, quasi-statically growing crack tip. At a distance to crack tip much larger than dislocation spacings such that continuum plasticity still applies, the stress level around a stationary crack tip in MSG plasticity is significantly higher than that in classical plasticity. The same conclusion is also established for a steady state, quasi-statically growing crack tip, though only the flow theory can be used because of unloading during crack propagation. This significant stress increase due to strain gradient effect provides a means to explain the experimentally observed cleavage fracture in ductile materials [J. Mater. Res. 9 (1994) 1734, Scripta Metall. Mater. 31 (1994) 1037; Interface Sci. 3(1996) 169].

Implication of scaling hierarchy associated with nonequilibrium: field and particulate

The advent of nanotechnology has necessitated a better understanding of how material microstructure changes at the atomic level would affect the macroscopic properties that control the performance. Such a challenge has uncovered many phenomena that were not previously understood and taken for granted. Among them are the basic foundation of dislocation theories which are now known to be inadequate. Simplifying assumptions invoked at the macroscale may not be applicable at the micro- and/or nanoscale. There are implications of scaling hierrachy associated with in-homegeneity and nonequilibrium. of physical systems. What is taken to be homogeneous and equilibrium at the macroscale may not be so when the physical size of the material is reduced to microns. These fundamental issues cannot be dispensed at will for the sake of convenience because they could alter the outcome of predictions. Even more unsatisfying is the lack of consistency in modeling physical systems. This could translate to the inability for identifying the relevant manufacturing parameters and rendering the end product unpractical because of high cost. Advanced composite and ceramic materials are cases in point. Discussed are potential pitfalls for applying models at both the atomic and continuum levels. No encouragement is made to unravel the truth of nature. Let it be partiuclates, a smooth continuum or a combination of both. The present trend of development in scaling tends to seek for different characteristic lengths of material microstructures with or without the influence of time effects. Much will be learned from atomistic simulation models to show how results could differ as boundary conditions and scales are changed. Quantum mechanics, continuum and cosmological models provide evidence that no general approach is in sight. Of immediate interest is perhaps the establishment of greater precision in terminology so as to better communicate results involving multiscale physical events.

Orientation-based Continuum Damage Models for Rocks

A general formulation of the Helmholtz free energy used in thermodynamics of damage process of rocks is derived within a multi-scale framework. Such a physically-based thermodynamic state potential has a hybrid, discrete/continuum, nature in the sense tha