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.

Viscosity-induced mode splitting and potential energy criterion for mode stability

This paper points out that viscosity can induce mode splitting in a uniform infinite cylinder of an incompressible fluid with self-gravitation, and that the potential energy criterion cannot be appropriate to all normal modes obtained, i.e., there will be stable modes with negative potential energy (<0). Therefore the condition >0 is not necessary, although sufficient, for the stability of a mode in an incompressible static fluid or magnetohydrodynamics (MHD) system, which is a correction of both Hare's [Philos. Mag. 8, 1305 (1959)] and Chandrasekhar's [Hydrodynamic and Hydromagnetic Stability (Oxford U.P., Oxford, 1961), p. 604] stability criterion for a mode. These results can also be extended to compressible systems with a polytropic exponent.

A radio frequency field guide using field induced adiabatic potential

We study the behaviour of atoms in a field with both static magnetic field and radio frequency (rf) magnetic field. We calculate the adiabatic potential of atoms numerically beyond the usually rotating wave approximation, and it is pointed that there is a great difference between using these two methods. We find the preconditions when RWA is valid. In the extreme of static field almost parallel to rf field, we reach an analytic formula. Finally, we apply this method to Rb-87 and propose a guide based on an rf field on atom chip.

Optical properties of nickel(II)-azo complexes thin films for potential application as high-density recordable optical recording media

Smooth thin films of three kinds of nickel(II)-azo complexes were prepared by the spin-coating method. Absorption spectra of the thin films on K9 glass substrate in the 300-600 nn wavelength region were measured. Optical constants (complex refractive index N = n + ik) and thickness of the thin films prepared on single-crystal silicon substrate in the 300-600 nm wavelength region were investigated on rotating analyzer-polarizer type of scanning ellipsometer, and dielectric constants epsilon (epsilon = epsilon(1) + i epsilon(2)), absorption coefficients a as well as reflectance R of thin films were then calculated at 405 nm. In addition, in order to examine the possible use of nickel(II)-azo complex thin film as an optical recording medium, one of the nickel(II)-azo complex thin film prepared on K9 glass substrate with an Ag reflective layer was also studied by atomic force microscopy and static optical recording. The results show that the nickel(II)-azo complex thin film is smooth and has a root mean square surface roughness of 2.25 nm, and the recording marks on the nickel(II)-azo complex thin film are very clear and circular, and their size can reach 200 nn or less. (c) 2006 Elsevier Ltd. All rights reserved.

Mobilization potential of heavy metals: A comparison between river and lake sediments

Toxic metals introduced into aquatic environments by human activities accumulation in sediments. A common notion is that the association of metals with acid volatile sulfides (AVS) affords a mechanism for partitioning metals from water to solid phase, thereby reducing biological availability. However, variation in environmental conditions can mobilize the sediment-bound metal and result in adverse environmental impacts. The AVS levels and the effect of AVS on the fate of Cu, Cd, Zn, Ni in sediments in the the Changjiang River, a suboxic river with sandy bottom sediment and the Donghu Lake, a anoxic lake with muddy sediment in China, were compared through aeration, static adsorption and release experiments in laboratory. Sips isotherm equation, kinetic equation and grade ion exchange theory were used to describe the heavy metal adsorb and release process. The results showed that AVS level in the lake sediment are higher than that of the river. Heavy metals in the overlying water can transfer to sediments incessantly as long as the sediment remains undisturbed. The metal release process is mainly related to AVS oxidation in lake sediment while also related to Org-C and Fe-Mn oxyhydroxide oxidation in river sediment. The effect of sulfides on Zn and Ni is high, followed by Cd, and Cu is easy bound to Org-C. AVS plays a major role in controlling metals activity in lake sediment and its presence increase the adsorption capacity both of the lake and river sediments.

Application of static and dynamic enclosures for determining dimethyl sulfide and carbonyl sulfide exchange in Sphagnum peatlands: Implications for the magnitude and direction of flux

A static enclosure method was applied to determine the exchange of dimethyl sulfide (DMS) and carbonyl sulfide (OCS) between the surface of Sphagnum peatlands and the atmosphere. Measurements were performed concurrently with dynamic (flow through) enclosure measurements with sulfur-free air used as sweep gas. This latter technique has been used to acquire the majority of available data on the exchange of S gases between the atmosphere and the continental surfaces and has been criticized because it is thought to overestimate the true flux of gases by disrupting natural S gas gradients. DMS emission rates determined by both methods were not statistically different between 4 and >400 nmol m−2 h−1, indicating that previous data on emissions of at least DMS are probably valid. However, the increase in DMS in static enclosures was not linear, indicating the potential for a negative feedback of enclosure DMS concentrations on efflux. The dynamic enclosure method measured positive OCS flux rates (emission) at all sites, while data using static enclosures indicated that OCS was consumed from the atmosphere at these same sites at rates of 3.7 to 55 nmol m−2 h−1. Measurements using both enclosure techniques at a site devoid of vegetation showed that peat was a source of both DMS and OCS. However, the rate of OCS efflux from decomposing peat was more than counterbalanced by OCS consumption by vegetation, including Sphagnum mosses, and net OCS uptake occurred at all sites. We propose that all wetlands are net sinks for OCS.

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.

Comparative studies of AOT and NaDEHP by fluorescence technique and z-potential (ζ) measurements

The aggregation behaviors of two surfactants with the same hydrophobic tail, sodium bis(2-ethylhexyl)sulfosuccinate (AOT) and sodium bis(2-ethylhexyl)phosphate (NaDEHP), have been investigated by the fluorescence technique and z-potential (ζ) measurements. Five fine peaks of the pyrene molecule fluorescence spectroscopy appear in the surfactant solution, and the micropolarity at which pyrene locates is monitored from the intensity ratio of the first (I1) and the third peak (I3). A wide peak around 475 nm, the emission spectra of the excimer of pyrene molecules, is observed in the NaDEHP solution, while this is not found for the AOT system. The value of I1/I3 decreases in a more limited concentration range for the AOT system than for NaDEHP, indicating that small aggregates can be more easily formed by NaDEHP molecules. The z-potential results for the aggregates formed by the two surfactants show that the interaction between AOT and PVP is stronger than that between NaDEHP and PVP.

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.

A Lennard-Jones Embedded-Atom Potential and Its Application to the Study of Melting

The nearest-neighbour Lennard-Jones potential from the embedded-atom method is extended to a form that includes more than nearest neighbours. The model has been applied to study melting with molecular dynamics. The calculated melting point, fractional volume change on melting, heat of fusion and linear coefficients of thermal expansion are in good agreement with experimental data. We have found that the second and third neighbours influence the melting point distinctly.

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.

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.

Dynamical symmetry of screened Coulomb potential and isotropic harmonic oscillator

It is shown that for the screened Coulomb potential and isotropic harmonic oscillator, there exists an infinite number of closed orbits for suitable angular momentum values. At the aphelion (perihelion) points of classical orbits, an extended Runge-Lenz vector for the screened Coulomb potential and an extended quadrupole tensor for the screened isotropic harmonic oscillator are still conserved. For the screened two-dimensional (2D) Coulomb potential and isotropic harmonic oscillator, the dynamical symmetries SO3 and SU(2) are still preserved at the aphelion (perihelion) points of classical orbits, respectively. For the screened 3D Coulomb potential, the dynamical symmetry SO4 is also preserved at the aphelion (perihelion) points of classical orbits. But for the screened 3D isotropic harmonic oscillator, the dynamical symmetry SU(2) is only preserved at the aphelion (perihelion) points of classical orbits in the eigencoordinate system. For the screened Coulomb potential and isotropic harmonic oscillator, only the energy (but not angular momentum) raising and lowering operators can be constructed from a factorization of the radial Schrodinger equation.

A new N-body potential and its application

Based on the embedded atom method (EAM) proposed by Daw and Baskes and Johnson's model, this paper constructs a new N-body potential for bcc crystal Mo. The procedure of constructing the new N-body potential can be applied to other metals. The dislocation emission from a crack tip has been simulated successfully using molecular dynamics method, the result is in good agreement with the elastic solution.

Self-consistent kinetic modeling of low-pressure inductively coupled radio-frequency discharges

An efficient method for solving the spatially inhomogeneous Boltzmann equation in a two-term approximation for low-pressure inductively coupled plasmas has been developed. The electron distribution function (EDF), a function of total electron energy and two spatial coordinates, is found self-consistently with the static space-charge potential which is computed from a 2D fluid model, and the rf electric field profile which is calculated from the Maxwell equations. The EDF and the spatial distributions of the electron density, potential, temperature, ionization rate, and the inductive electric field are calculated and discussed. (C) 1996 American Institute of Physics.