Molecular/Cluster Statistical Thermodynamics Methods To Simulate Quasi-Static Deformations At Finite Temperature

The rapid evolution of nanotechnology appeals for the understanding of global response of nanoscale systems based on atomic interactions, hence necessitates novel, sophisticated, and physically based approaches to bridge the gaps between various length and time scales. In this paper, we propose a group of statistical thermodynamics methods for the simulations of nanoscale systems under quasi-static loading at finite temperature, that is, molecular statistical thermodynamics (MST) method, cluster statistical thermodynamics (CST) method, and the hybrid molecular/cluster statistical thermodynamics (HMCST) method. These methods, by treating atoms as oscillators and particles simultaneously, as well as clusters, comprise different spatial and temporal scales in a unified framework. One appealing feature of these methods is their "seamlessness" or consistency in the same underlying atomistic model in all regions consisting of atoms and clusters, and hence can avoid the ghost force in the simulation. On the other hand, compared with conventional MD simulations, their high computational efficiency appears very attractive, as manifested by the simulations of uniaxial compression and nanoindenation. (C) 2008 Elsevier Ltd. All rights reserved.

Energy-level shifts of a stationary hydrogen atom in a static external gravitational field with Schwarzschild geometry

he first order perturbations of the energy levels of a stationary hydrogen atom in a static external gravitational field, with Schwarzschild metric, are investigated. The energy shifts are calculated for the relativistic 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, and 4F levels. The results show that the energy-level shifts of the states with total angular momentum quantum number 1/2 are all zero, and the ratio of absolute energy shifts with total angular momentum quantum number 5/2 is 145. This feature can be used to help us to distinguish the gravitational effect from other effects.

Static Shape Control Employing Displacement-Stress Dual Criteria

An approach employing displacement-stress dual criteria for static shape control is presented. This approach is based on normal displacement control, and stress modification is considered in the whole optimization process to control high stress in the local domain. Analysis results show that not only is the stress reduced but al so that the controlled surface becomes smoother than before.

Static shape control of repetitive structures integrated with piezoelectric actuators

In this paper, several simplification methods are presented for shape control of repetitive structures such as symmetrical, rotational periodic, linear periodic, chain and axisymmetrical structures. Some special features in the differential equations governing these repetitive structures are examined by considering the whole structures. Based on the special properties of the governing equations, several methods are presented for simplifying their solution process. Finally, the static shape control of a cantilever symmetrical plate with piezoelectric actuator patches is demonstrated using the present simplification method. The result shows that present methods can effectively be used to find the optimal control voltage for shape control.

Effects of the Spanwise Characteristic Length on the Transition Feature in the Wake of a Cylinder

The transition features of the wake behind a uniform circular cylinder at Re = 200, which is just beyond the critical Reynolds number of 3-D transition, are investigated in detail by direct numerical simulations of 3-D incompressible Navier-Stokes equations. The spanwise characteris-tic length determines the transition features and global properties of the wake.

Static Study of Cantilever Beam stiction under Electrostatic Force Influence

The model and analysis of the cantilever beam adhesion problem under the action of electrostatic force are given. Owing to the nonlinearity of electrostatic force, the analytical solution for this kind of problem is not available. In this paper, a systematic method of generating polynomials which are the exact beamsolutions of the loads with different distributions is provided. The polynomials are used to approximate the beam displacement due to electrostatic force. The equilibrium equation offers an answer to how the beam deforms but no information about the unstuck length. The derivative of the functional with respect to the unstuck length offers such information. But to compute the functional it is necessary to know the beam deformation. So the problem is iteratively solved until the results are converged. Galerkin and Newton-Raphson methods are used to solve this nonlinear problem. The effects of dielectric layer thickness and electrostatic voltage on the cantilever beamstiction are studied.The method provided in this paper exhibits good convergence. For the adhesion problem of cantilever beam without electrostatic voltage, the analytical solution is available and is also exactly matched by the computational results given by the method presented in this paper.

A time domain computation method for dynamic behavior of mooring system

A quasi-steady time domain method is developed for the prediction of dynamic behavior of a mooring system under the environmental disturbances, such as regular or irregular waves, winds and currents. The mooring forces are obtained in a static sense at each instant. The dynamic feature of the mooring cables can be obtained by incorporating the extended 3-D lumped-mass method with the known ship motion history. Some nonlinear effects, such as the influence of the instantaneous change of the wetted hull surface on the hydrostatic restoring forces and Froude-Krylov forces, are included. The computational results show a satisfactory agreement with the experimental ones.

Comparison Of The Quasi-Static Method And The Dynamic Method For Simulating Fracture Processes In Concrete

Concrete is heterogeneous and usually described as a three-phase material, where matrix, aggregate and interface are distinguished. To take this heterogeneity into consideration, the Generalized Beam (GB) lattice model is adopted. The GB lattice model is much more computationally efficient than the beam lattice model. Numerical procedures of both quasi-static method and dynamic method are developed to simulate fracture processes in uniaxial tensile tests conducted on a concrete panel. Cases of different loading rates are compared with the quasi-static case. It is found that the inertia effect due to load increasing becomes less important and can be ignored with the loading rate decreasing, but the inertia effect due to unstable crack propagation remains considerable no matter how low the loading rate is. Therefore, an unrealistic result will be obtained if a fracture process including unstable cracking is simulated by the quasi-static procedure.

Transition from steady to oscillatory convection with chaotic feature in thermocapillary convection

The transition process from steady to turbulent convection via subharmonic bifurcation in thermocapillary convection of half floating zone was studied by numerical simulation and experimental test. Both approaches gave structure of period doubling bifurcations in the present paper, and the Feigenbaum universal law was checked for the system of thermocapillary convection.

Static and fatigue failure behavior of carbon-fiber reinforced epoxy composite-materials with edge notch

A study of carbon fiber reinforced epoxy composite material with 0° ply or ±45°ply(unnotched or with edge notch) was carried out under static tensile and tension-tensioncyclic loading testing. Static and fatigue behaviour and damage failure modes in unnotched/notched specimens plied in different manners were analysed and compared with each other.A variety of techniques (acoustic emission, two types of strain extensometer, high speed pho-tography, optical microscopy, scanning electron microscope, etc.) were used to examine thedamage of the laminates. Experimental results show that when these carbon/epoxy laminateswith edge notch normal to the direction of the load are axially loaded in static or fatiguetension, the crack does not propagate along the length of notch but is in the interface (fiberdirection). The notch has no substantial effect on the stresses at the unnotched portion. Thedamage failure mechanism is discussed.

Static equilibrium of horizontal ring prominence

In 1980 the Beijing Observatory had successively observed sevesal rare completely closed ring prominences whose ring plane was approximately parallel to the solar surface with a characteristic life about 1—2 days. In this paper we discuss the static equilibrium of this kind of horizontal ring plasma under the simultaneous actions of magnetic force, gravity and pressure gradients. Assuming ring plasma with axisymmetry and rectangular plasma cross-section and adopting closed magnetic field boundary condition from the basic equations we obtain the exact zero order general solutions for magnetic field (force-free field) and density (pressure). We further obtain an eigen-solution for the zero order magnetic field and density as well as the first order magnetic field, thus giving a kind of the possible distribution of magnetic field and density for the horizontal closed ring prominence. The closed magnetic structure of ring prominence as presented in this paper, has no link with the force lines of the outside corona magnetic field. This is helpful to explain the great temperature difference between prominenee and corona.

Comparisons of static, quasi-static and dynamic 3D porous media scale network models for two-phase immiscible flow in porous media

A dynamic 3D pore-scale network model is formulated for investigating the effect of interfacial tension and oil-water viscosity during chemical flooding. The model takes into account both viscous and capillary forces in analyzing the impact of chemical properties on flow behavior or displacement configuration, while the static model with conventional invasion percolation algorithm incorporates the capillary pressure only. From comparisons of simulation results from these models. it indicates that the static pore scale network model can be used successfully when the capillary number is low. With the capillary increases due to the enhancement of water viscosity or decrease of interfacial tension, only the quasi-static and dynamic model can give insight into the displacement mechanisms.

Donut-Shaped Fingerprint In Homologous Polypeptide Relationships-A Topological Feature Related To Pathogenic Structural Changes In Conformational Disease

Features of homologous relationship of proteins can provide us a general picture of protein universe, assist protein design and analysis, and further our comprehension of the evolution of organisms. Here we carried Out a Study of the evolution Of protein molecules by investigating homologous relationships among residue segments. The motive was to identify detailed topological features of homologous relationships for short residue segments in the whole protein universe. Based on the data of a large number of non-redundant Proteins, the universe of non-membrane polypeptide was analyzed by considering both residue mutations and structural conservation. By connecting homologous segments with edges, we obtained a homologous relationship network of the whole universe of short residue segments, which we named the graph of polypeptide relationships (GPR). Since the network is extremely complicated for topological transitions, to obtain an in-depth understanding, only subgraphs composed of vital nodes of the GPR were analyzed. Such analysis of vital subgraphs of the GPR revealed a donut-shaped fingerprint. Utilization of this topological feature revealed the switch sites (where the beginning of exposure Of previously hidden "hot spots" of fibril-forming happens, in consequence a further opportunity for protein aggregation is Provided; 188-202) of the conformational conversion of the normal alpha-helix-rich prion protein PrPC to the beta-sheet-rich PrPSc that is thought to be responsible for a group of fatal neurodegenerative diseases, transmissible spongiform encephalopathies. Efforts in analyzing other proteins related to various conformational diseases are also introduced. (C) 2009 Elsevier Ltd. All rights reserved.

Phase control of higher spectral components in the presence of a static electric field

We investigate the higher spectral component generations driven by a few-cycle laser pulse in a dense medium when a static electric field is present. Our results show that, when assisted by a static electric field, the dependence of the transmitted laser spectrum on the carrier-envelope phase (CEP) is significantly increased. Continuum and distinct peaks can be achieved by controlling the CEP of the few-cycle ultrashort laser pulse. Such a strong variation is due to the fact that the presence of the static electric field modifies the waveform of the combined electric field, which further affects the spectral distribution of the generated higher spectral components.