Dynamical simulation of inelastic quantum transport

A method for correlated quantum electron-ion dynamics is combined with a method for electronic open boundaries to simulate in real time the heating, and eventual equilibration at an elevated vibrational energy, of a quantum ion under current flow in an atomic wire, together with the response of the current to the ionic heating. The method can also be used to extract inelastic current voltage corrections under steady-state conditions. However, in its present form the open-boundary method contains an approximation that limits the resolution of current-voltage features. The results of the simulations are tested against analytical results from scattering theory. Directions for the improvement of the method are summarized at the end.

Solving the problem of diffraction of an optical-band electromagnetic wave by metal nanostructured aperture arrays with the use of the method of impedance boundary conditions

The problem of diffraction of an optical wave by a 2D periodic metal aperture array with square, circular, and ring apertures is solved with allowance for the finite permittivity of a metal in the optical band. The correctness of the obtained results is verified through comparison with experimental data. It is shown that the transmission coefficient can be substantially greater than the corresponding value reached in the case of diffraction by a grating in a perfectly conducting screen.

Multi-zone TAP-reactors theory and application - IV. Ideal and non-ideal boundary conditions

We study the influence of non-ideal boundary and initial conditions (BIC) of a temporal analysis of products (TAP) reactor model on the data (observed exit flux) analysis. The general theory of multi-response state-defining experiments for a multi-zone TAP reactor is extended and applied to model several alternative boundary and initial conditions proposed in the literature. The method used is based on the Laplace transform and the transfer matrix formalism for multi-response experiments. Two non-idealities are studied: (1) the inlet pulse not being narrow enough (gas pulse not entering the reactor in Dirac delta function shape) and (2) the outlet non-ideality due to imperfect vacuum. The effect of these non-idealities is analyzed to the first and second order of approximation. The corresponding corrections were obtained and discussed in detail. It was found that they are negligible. Therefore, the model with ideal boundary conditions is proven to be completely adequate to the description and interpretation of transport-reaction data obtained with TAP-2 reactors.

Measurement-based Method for Wind Farm Power System Oscillations Monitoring

The global increase in the penetration of renewable energy is pushing electrical power systems into uncharted territory, especially in terms of transient and dynamic stability. In particular, the greater penetration of wind generation in European power networks is, at times, displacing a significant capacity of conventional synchronous generation with fixed-speed induction generation and now more commonly, doubly fed induction generators. The impact of such changes in the generation mix requires careful monitoring to assess the impact on transient and dynamic stability. This study presents a measurement-based method for the early detection of power system oscillations, with consideration of mode damping, in order to raise alarms and develop strategies to actively improve power system dynamic stability and security. A method is developed based on wavelet-based support vector data description (SVDD) to detect oscillation modes in wind farm output power, which may excite dynamic instabilities in the wider system. The wavelet transform is used as a filter to identify oscillations in frequency bands, whereas the SVDD method is used to extract dominant features from different scales and generate an assessment boundary according to the extracted features. Poorly damped oscillations of a large magnitude, or that are resonant, can be alarmed to the system operator, to reduce the risk of system instability. The proposed method is exemplified using measured data from a chosen wind farm site.

R-matrix-Floquet theory of multiphoton processes:VIII. A linear equations method

A new linear equations method for calculating the R-matrix, which arises in the R-matrix-Floquet theory of multiphoton processes, is introduced. This method replaces the diagonalization of the Floquet Hamiltonian matrix by the solution of a set of linear simultaneous equations which are solved, in the present work, by the conjugate gradient method. This approach uses considerably less computer memory and can be readily ported onto parallel computers. It will thus enable much larger problems of current interest to be treated. This new method is tested by applying it to three-photon ionization of helium at frequencies where double resonances with a bound state and autoionizing states are important. Finally, an alternative linear equations method, which avoids the explicit calculation of the R-matrix by incorporating the boundary conditions directly, is described in an appendix.

Measurement-based Method for Wind Farm Power System Oscillation Monitoring

The global increase in the penetration of renewable energy is pushing electrical power systems into uncharted territory, especially in terms of transient and dynamic stability. In particular, the greater penetration of wind generation in European power networks is, at times, displacing a significant capacity of conventional synchronous generation with fixed-speed induction generation and now more commonly, doubly-fed induction generators. The impact of such changes in the generation mix requires careful monitoring to assess the impact on transient and dynamic stability. This paper presents a measurement based method for the early detection of power system oscillations, with attention to mode damping, in order to raise alarms and develop strategies to actively improve power system dynamic stability and security. A method is developed based on wavelet transform and support vector data description (SVDD) to detect oscillation modes in wind farm output power, which may excite dynamic instabilities in the wider system. The wavelet transform is used as a filter to identify oscillations in different frequency bands, while SVDD is used to extract dominant features from different scales and generate an assessment boundary according to the extracted features. Poorly damped oscillations of a large magnitude or that are resonant can be alarmed to the system operator, to reduce the risk of system instability. Method evaluation is exemplified used real data from a chosen wind farm.

Stiffness analysis of polymeric composites using the finite element method

The ability to predict the mechanical behavior of polymer composites is crucial for their design and manufacture. Extensive studies based on both macro- and micromechanical analyses are used to develop new insights into the behavior of composites. In this respect, finite element modeling has proved to be a particularly powerful tool. In this article, we present a Galerkin scheme in conjunction with the penalty method for elasticity analyses of different types of polymer composites. In this scheme, the application of Green's theorem to the model equation results in the appearance of interfacial flux terms along the boundary between the filler and polymer matrix. It is shown that for some types of composites these terms significantly affect the stress transfer between polymer and fillers. Thus, inclusion of these terms in the working equations of the scheme preserves the accuracy of the model predictions. The model is used to predict the most important bulk property of different types of composites. Composites filled with rigid or soft particles, and composites reinforced with short or continuous fibers are investigated. For each case, the results are compared with the available experimental results and data obtained from other models reported in the literature. Effects of assumptions made in the development of the model and the selection of the prescribed boundary conditions are discussed.

An approach to determine the local boundary of small disturbance voltage stability region in a cut-set power space:基于微扰的割集电压稳定域局部边界求解方法

A new approach to determine the local boundary of voltage stability region in a cut-set power space (CVSR) is presented. Power flow tracing is first used to determine the generator-load pair most sensitive to each branch in the interface. The generator-load pairs are then used to realize accurate small disturbances by controlling the branch power flow in increasing and decreasing directions to obtain new equilibrium points around the initial equilibrium point. And, continuous power flow is used starting from such new points to get the corresponding critical points around the initial critical point on the CVSR boundary. Then a hyperplane cross the initial critical point can be calculated by solving a set of linear algebraic equations. Finally, the presented method is validated by some systems, including New England 39-bus system, IEEE 118-bus system, and EPRI-1000 bus system. It can be revealed that the method is computationally more efficient and has less approximation error. It provides a useful approach for power system online voltage stability monitoring and assessment. This work is supported by National Natural Science Foundation of China (No. 50707019), Special Fund of the National Basic Research Program of China (No. 2009CB219701), Foundation for the Author of National Excellent Doctoral Dissertation of PR China (No. 200439), Tianjin Municipal Science and Technology Development Program (No. 09JCZDJC25000), National Major Project of Scientific and Technical Supporting Programs of China During the 11th Five-year Plan Period (No. 2006BAJ03A06). ©2009 State Grid Electric Power Research Institute Press.

Rapid, simple method for determining the porosity of mesoporous TiO2 films using a quartz crystal microbalance (QCM)

Two different mesoporous films of TiO2 were coated onto a QCM disc and fired at 450o C for 30 min. The first film was derived from a sol-gel paste that was popular in the early days of dye-sensitised solar cell, i.e. dssc, research, a TiO2(sg) film. The other was a commercial colloidal paste used to make examples of the current dssc cell; a TiO2(ds) film. A QCM was used to determine the mass of the TiO2 film deposited on each disc and the increase in the mass of the film when immersed in water/glycerol solutions with wt% values spanning the range 0-70%. The results of this work reveal that with both TiO2 mesoporous films the solution fills the film's pores and acts as a rigid mass, thereby allowing the porosity of each film to be calculated as: 59.1% and 71.6% for the TiO2(sg) and TiO2(ds) films, respectively. These results, coupled with surface area data, allowed the pore radii of the two films to be calculated as: 9.6 and 17.8 nm, respectively. This method is then simplified further, to just a few frequency measurements in water and only air to reveal the same porosity values. The value of the latter ‘one point’ method for making porosity measurements is discussed briefly.

The Reliability of the Arc-Length Method in the Analysis of Mode-Jumping Problems

The Arc-Length Method is a solution procedure that enables a generic non-linear problem to pass limit points. Some examples are provided of mode-jumping problems solutions using a commercial nite element package, and other investigations are carried out on a simple structure of which the numerical solution can be compared with an analytical one. It is shown that Arc-Length Method is not reliable when bifurcations are present in the primary equilibrium path; also the presence of very sharp snap-backs or special boundary conditions may cause convergence diÆculty at limit points. An improvement to the predictor used in the incremental procedure is suggested, together with a reliable criteria for selecting either solution of the quadratic arc-length constraint. The gap that is sometimes observed between the experimantal load level of mode-jumping and its arc-length prediction is explained through an example.

Electron-impact ionization of diatomic molecules using a configuration-average distorted-wave method

Electron-impact ionization cross sections for diatomic molecules are calculated in a configuration-average distorted-wave method. Core bound orbitals for the molecular ion are calculated using a single-configuration self-consistent-field method based on a linear combination of Slater-type orbitals. The core bound orbitals are then transformed onto a two-dimensional (r,θ) numerical lattice from which a Hartree potential with local exchange is constructed. The single-particle Schrödinger equation is then solved for the valence bound orbital and continuum distorted-wave orbitals with S-matrix boundary conditions. Total cross section results for H2 and N2 are compared with those from semiempirical calculations and experimental measurements.

Crack propagation in non-homogenous materials: Evaluation of mixed-mode SIFs, T-stress and kinking angle using a variant EFG method

A new variant of the Element-Free Galerkin (EFG) method, that combines the diffraction method, to characterize the crack tip solution, and the Heaviside enrichment function for representing discontinuity due to a crack, has been used to model crack propagation through non-homogenous materials. In the case of interface crack propagation, the kink angle is predicted by applying the maximum tangential principal stress (MTPS) criterion in conjunction with consideration of the energy release rate (ERR). The MTPS criterion is applied to the crack tip stress field described by both the stress intensity factor (SIF) and the T-stress, which are extracted using the interaction integral method. The proposed EFG method has been developed and applied for 2D case studies involving a crack in an orthotropic material, crack along an interface and a crack terminating at a bi-material interface, under mechanical or thermal loading; this is done to demonstrate the advantages and efficiency of the proposed methodology. The computed SIFs, T-stress and the predicted interface crack kink angles are compared with existing results in the literature and are found to be in good agreement. An example of crack growth through a particle-reinforced composite materials, which may involve crack meandering around the particle, is reported.