Ab-initio molecular dynamics simulation on nano-system under external pressure

A new constant-pressure molecular dynamics (MD) method is developed to simulate the dynamic behavior and structure transition of finite system under external pressure. In this method, no artificial parameter is introduced and the computation overheads are very small. As an application, a hard-soft transition of single wall carbon nanotube     

Ab-<Emphasis Type="Italic">initio</Emphasis> molecular dynamics simulation on nano-system under external pressure

A new constant-pressure molecular dynamics (MD) method is developed to simulate the dynamic behavior and structure transition of finite system under external pressure. In this method, no artificial parameter is introduced and the computation overheads are very small. As an application, a hard-soft transition of single wall carbon nanotube (SWCNT) under external pressure is found, which is in agreement with the experiments.     

A nonlinear,viscoflastic ring under an external pressure

The flattening and loss of stability of a nonlinear viscoelastic ring at various initial eccentricities is investigated with due allowance for instantaneous, nonlinear deformations.Scientific-Research Institute of Mechanics, M. V. Lomonosov State University, Moscow. Translated from Mekhanika Polimerov, No. 6, 1073–1080, November–December, 1972.     

Long-time stability of orthotropic cylindrical shells under external pressure

The problem is solved using a refined theory of shells that takes shear strains into account. The shell deformations are described by means of the relations for an orthotropic material, it being assumed that creep strains develop only as a result of shear forces. The geometrically linear problem is considered. For the sake of comparison, the long-time critical load is calculated on a Minsk-22 computer using the Kirchhoff-Love and refined models. It is shown that when shears are taken into account, in certain cases the critical load may be reduced by 30%.Institute of Polymer Mechanics, Academy of Sciences of the Latvian SSR, Riga. Translated from Mekhanika Polimerov, Vol. 5, No. 2, pp. 315–320, March-April, 1969.     

Cylindrical reinforced shells most stable under multilateral external pressure

Rational parameters are selected for reinforcing a cylindrical shell, which is externally loaded on all sides, in which the upper critical loading achieves the maximum value. Determinations are made of the appropriate region of application of the solution discovered for all elastic elements of the composition, and also indications given of the possibility of constructing other projects which in the specified concept can be considered rational.Institute of Hydrodynamics, Siberian Branch, Academy of Sciences of the USSR, Novosibirsk. Translated from Mekhanika Polimerov, No. 1, pp. 75–83, January–February, 1975.     

Stability of cylindrical glass-reinforced plastic shells under external pressure

The stability of cylindrical glass-reinforced-plastic shells under external omnidirectional hydrostatic pressure has been the subject of an experimental investigation. The experimental data obtained are compared with calculations based on the theory of orthotropic shells.Mekhanika Polimerov, Vol. 3, No. 6, pp. 1089–1095, 1967     

Stability loss of reinforced cylindrical shells under isotropic external pressure

Conclusions 1. Upon the loading of a composite shell having a metallic matrix the shear effects are insignificant even in the case of comparatively large volume reinforcement contents and wall thicknesses.2. The principal modulus of a material which determines the stability of a reinforced shell upon isotropic external pressure is the secant modulus in the circumferential direction.3. In the case of complex reinforcement schemes some decrease in the stability of the shell is possible, probably due to an imperfection in reinforcement technology.Institute of Solid State Physics, Academy of Sciences of the USSR, Moscow Region. Translated from Mekhanika Polimerov, No. 1, pp. 90–95, January–February, 1977.     

Forward dynamics simulation of human body under tilting perturbations

Human body uses different strategies to maintain its stability and these strategies vary from fixed-foot strategies to strategies which foot is moved in order to increase the support base. Tilting movement of foot is one type of the perturbations usually is exposed to human body. In the presence of such perturbations human body must employ appropriate reactions to prevent threats like falling. But it is not clear that how human body maintains its stability by central nervous system (CNS). At present study it is tried that by presenting a musculoskeletal model of human lower extremity with four links, three degrees of freedom (DOF) and eight skeletal muscles, the level of muscle activations causes the maintenance of stability, be investigated. Using forward dynamics solution, leads to a more general problem, rather than inverse dynamics. Hence, forward dynamics solution by forward optimization has been used for solving this highly nonlinear problem. To this end, first the system’s equations of motion has been derived using lagrangian dynamics. Eight Hill-type muscles as actuators of the system were modeled. Because determination of muscle forces considering their number is an undetermined problem, optimization of an appropriate goal function should be practiced. For optimization problem, the characteristics of genetic algorithms as a method based on direct search, and the direct collocation method, has been profited. Also by considering requirements of problem, some constraints such as conservation of model stability are entered into optimization procedure. Finally to investigate validation of model, the results from optimization and experimental data are compared and good agreements are obtained.     

Stability problem of a circular sandwich ring under uniform external pressure

The solution of the stability problem of a circular sandwich ring under uniform external pressure is given in a refined statement. The need to determinate the precritical stresses in load-bearing layers in the refined statement with regard to the transverse compression of the core is established, which is the basis for the detection of the mixed flexural buckling forms (BFs) with more than two half-waves along the circumferential coordinate (n>2). It is found that sandwich structures with a determining parameter of transverse compression corresponding to the limit of transition from the mixed BFs to synphasic ones are the most efficient from the weight viewpoint. Translated from Mekhanika Kompozitnykh Materialov, Vol. 36, No. 3, pp. 317–328, May–June, 2000.     

Creep stability of glass-reinforced plastic cylindrical shells under long-term external pressure

The behavior of a glass-reinforced plastic cylindrical shell under long-term hydrostatic pressure is investigated using the geometrically nonlinear equations of Timoshenko-type shell theory, which permit transverse shear strains to be taken into account. A system of nonlinear differential equations for describing the variation of the state of the shell with time under load is obtained and solved on a BÉSM-3M computer using a program written in Algol-60 and a "Signal" translator. Values of the critical time are obtained for various load levels.Institute of Polymer Mechanics, Academy of Sciences of the Latvian SSR, Riga. Translated from Mekhanika Polimerov, No. 1, pp. 81–85, January–February, 1970.     

The dynamics of elastic closed curves under uniform high pressure

We consider the dynamics of an inextensible elastic closed wire in the plane under uniform high pressure. In 1967, Tadjbakhsh and Odeh (J. Math. Anal. Appl. 18:59–74, 1967) posed a variational problem to determine the shape of a buckled elastic ring under uniform pressure. In order to comprehend a dynamics of the wire, we consider the following two mathematical questions: (i) can we construct a gradient flow for the Tadjbakhsh–Odeh functional under the inextensibility condition?; (ii) what is a behavior of the wire governed by the gradient flow near every critical point of the Tadjbakhsh–Odeh variational problem? For (i), first we derive a system of equations which governs the gradient flow, and then, give an affirmative answer to (i) by solving the system involving fourth order parabolic equations. For (ii), we first prove a stability and instability of each critical point by considering the second variation formula of the Tadjbakhsh–Odeh functional. Moreover, we give a lower bound of its Morse index. Finally we prove a dynamical aspects of the wire near each equilibrium state.     

Compression behavior and structure of dense helium at high temperatures by molecular dynamics simulation

In this work,the isotherm and energy distribution at T=304 K of dense helium are studied by molecular dynamic (MD) simulations with exp-6 potential r*=2.9673 ? (the position of the well minimum) and ε/kB=10.8 K (ε is the well-depth and kB is the Boltzmann constant) given by Peter et al.,and different values of stiffness parameter α.The optimized value of α=12.7 is deduced that can describe the atomic interactions for dense helium satisfactorily.This optimized α in exp-6 potential is used to conduct MD simulations of two isotherms of dense helium at T=300 K and T=298K.The calculations are in good agreement with the experimental.We further employed this method to investigate the equation-of-state and structure of dense helium at higher temperatures and found that when the density remained 1.6 g/cm3,the second peak of the radial distribution function would disappear in the temperature range from 2000 to 3040 K,demonstrating that a solid-liquid transition or decrystallization had occurred.     

Postbuckling of a shear-deformable anisotropic laminated cylindrical shell under external pressure in thermal environments

A postbuckling analysis is presented for a shear-deformable anisotropic laminated cylindrical shell of finite length subjected to external pressure in thermal environments. The material properties are expressed as linear functions of temperature. The governing equations are based on Reddy’s higher-order shear-deformation shell theory with the von Karman-Donnell-type kinematic nonlinearity. The nonlinear prebuckling deformations and initial geometric imperfections of the shell are both taken into account. The boundary-layer theory of shell buckling, which includes the effects of nonlinear prebuckling deformations, large deflections in the postbuckling region, and the initial geometric imperfections of the shell, is extended to the case of shear-deformable anisotropic laminated cylindrical shells under lateral or hydrostatic pressure in thermal environments. The singular perturbation technique is employed to determine the interactive buckling loads and postbuckling equilibrium paths. The results obtained show that the variation in temperature, layer setting, and the geometric parameters of such shells have a significant influence on their buckling load and postbuckling behavior. Russian translation published in Mekhanika Kompozitnykh Materialov, Vol. 43, No. 6, pp. 789–822, November–December, 2007.     

Parallel constrained molecular dynamics

A block version of the Shake method for heavy atom simulation in biological systems is presented in this paper. The method solves successively, independent blocks of constraints of small size by a Newton method. This algorithm is implemented in TAKAKAW, an efficient parallel molecular dynamics code. This method has been tested on a small system and on an ionic canal of 67671 atoms. This revised version was published online in June 2006 with corrections to the Cover Date.     

Analysis of the effect of transverse shear strains on the stability of multilayer cylindrical shells under external pressure

The effect of transverse shear strains on the critical pressure is investigated using the results of the solution obtained for the problem of the stability "in the small" of elastic multilayer cylindrical shells of regular structure with alternating light and stiff layers. Attention is drawn to the need to estimate the state of stress of the shells in the critical-load zone with the object of studying the desirability of taking the shear effect into account in the stability calculations. The results obtained can be used in calculating the stability of shells made from resin-based composites (glass-reinforced plastics, graphite-reinforced plastics, etc.). The numerical calculations were carried out using a computer.Translated from Mekhanika Polimerov, No. 6, pp. 1066–1070, November–December, 1973.     

Multicriteria optimization of a composite cylindrical shell under an external pressure and longitudinal thermal stresses

The multicriteria optimization of the structure and geometry of a laminated cylindrical shell under the action of external pressure and longitudinal thermal stresses is considered. From the known monolayer properties of the composite and the given values of variable structural and geometric parameters, the thermoelastic properties of the anisotropic layered composite are determined. The criteria to be optimized — the critical external pressure and thermal stresses — depend on two variable parameters and temperature. In the space of optimization criteria, the domain of allowable solutions and the Pareto-optimal subdomain are found. __________ Translated from Mekhanika Kompozitnykh Materialov, Vol. 42, No. 4, pp. 495–502, July–August, 2006.     

Nano-tribology through molecular dynamics simulations

The solidification and interfacial slip in nanometer-scale lubricating films as well as the contact and adhesion of metal crystals have been studied via molecular dynamics simulations. Results show that the critical pressure for the solid-liquid transition declines as the film thickness decreases, indicating that the lubricant in the thin films may exist in a solid-like state. It is also found that the interfacial slip may occur in thin films at relatively low shear rate, and there is a good correlation between the slip phenomenon and the lubricant solidification. The simulations reveal that a micro-scale adhesion may take place due to the atomic jump during the process of approaching or separating of two smooth crystal surfaces, which provides important information for understanding the origin of interfacial friction.