Numerical simulation on an interaction of a vortex street with an elliptical leading edge using an unstructured grid

An algorithm for a time accurate incompressible Navier–Stokes solver on an unstructured grid is presented. The algorithm uses a second order, three‐point, backward difference formula for the physical time marching. For each time step, a divergence free flow field is obtained based on an artificial compressibility method. An implicit method with a local time step is used to accelerate the convergence for the pseudotime iteration. To validate the code, an unsteady laminar flow over a circular cylinder at a Reynolds number of 200 is calculated. The results are compared with available experimental and numerical data and good agreements are achieved. Using the developed unsteady code, an interaction of a Karman vortex street with an elliptical leading edge is simulated. The incident Karman vortex street is generated by a circular cylinder located upstream. A clustering to the path of the vortices is achieved easily due to flexibility of an unstructured grid. Details of the interaction mechanism are analysed by investigating evolutions of vortices. Characteristics of the interactions are compared for large‐ and small‐scale vortex streets. Different patterns of the interaction are observed for those two vortex streets and the observation is in agreement with experiment. Copyright © 2004 John Wiley & Sons, Ltd.     

A projection method for solving incompressible viscous flows on domains with moving boundaries

In this paper, a projection method is presented for solving the flow problems in domains with moving boundaries. In order to track the movement of the domain boundaries, arbitrary‐Lagrangian–Eulerian (ALE) co‐ordinates are used. The unsteady incompressible Navier–Stokes equations on the ALE co‐ordinates are solved by using a projection method developed in this paper. This projection method is based on the Bell's Godunov‐projection method. However, substantial changes are made so that this algorithm is capable of solving the ALE form of incompressible Navier–Stokes equations. Multi‐block structured grids are used to discretize the flow domains. The grid velocity is not explicitly computed; instead the volume change is used to account for the effect of grid movement. A new method is also proposed to compute the freestream capturing metrics so that the geometric conservation law (GCL) can be satisfied exactly in this algorithm. This projection method is also parallelized so that the state of the art high performance computers can be used to match the computation cost associated with the moving grid calculations. Several test cases are solved to verify the performance of this moving‐grid projection method. Copyright © 2004 John Wiley Sons, Ltd.     

A novel method for automated grid generation of ice shapes for local‐flow analysis

Modelling a complex geometry, such as ice roughness, plays a key role for the computational flow analysis over rough surfaces. This paper presents two enhancement ideas in modelling roughness geometry for local flow analysis over an aerodynamic surface. The first enhancement is use of the leading‐edge region of an airfoil as a perturbation to the parabola surface. The reasons for using a parabola as the base geometry are: it resembles the airfoil leading edge in the vicinity of its apex and it allows the use of a lower apparent Reynolds number. The second enhancement makes use of the Fourier analysis for modelling complex ice roughness on the leading edge of airfoils. This method of modelling provides an analytical expression, which describes the roughness geometry and the corresponding derivatives. The factors affecting the performance of the Fourier analysis were also investigated. It was shown that the number of sine–cosine terms and the number of control points are of importance. Finally, these enhancements are incorporated into an automated grid generation method over the airfoil ice accretion surface. The validations for both enhancements demonstrate that they can improve the current capability of grid generation and computational flow field analysis around airfoils with ice roughness. Copyright © 2004 John Wiley & Sons, Ltd.     

Least‐squares finite element method on adaptive grid for PDEs with shocks

We apply the least‐squares finite element method with adaptive grid to nonlinear time‐dependent PDEs with shocks. The least‐squares finite element method is also used in applying the deformation method to generate the adaptive moving grids. The effectiveness of this method is demonstrated by solving a Burgers' equation with shocks. Computational results on uniform grids and adaptive grids are compared for the purpose of evaluation. The results show that the adaptive grids can capture the shock more sharply with significantly less computational time. For moving shock, the adaptive grid moves correctly with the shock. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2006     

A new method for the direct calculation of resonance parameters with application to the quasibound states of the H2X1Σ g + system

A new method for the direct calculation of resonance parameters is presented. It is based upon searching for poles of the scattering matrix at complex energies. This search is expedited by the use of analytic derivatives of the scattering matrix with respect to the total energy. This procedure is applied initially to a single channel problem, but is generalizable to more complicated systems. Using the most accurate available potential energy data, we calculate resonance parameters for all of the physically important quasibound states of the ground electronic state of the hydrogen molecule. Corrections to the Born-Oppenheimer potential are included and assessed. The new method has no difficulty locating resonances with widths greater than about 1×10^–7 cm^–1. It is easier to find narrow resonances by monitoring the dependence of the imaginary part of the reactance matrix on the real part of a complex energy than to monitor the dependence of the eigenphase sum on energy at real energies.     

Delphinidin–Aluminum(III) Complexes in Aqueous and Non-Aqueous Media: Spectroscopic Characterization and Theoretical Study

Summary. The study of delphinidin complexation with trivalent aluminum in acidic aqueous buffered (pH 3.0 and 3.8) and methanolic solutions was performed utilizing electronic absorption spectroscopy and quantum chemical calculations. In its structure delphinidin possesses several chelating sites in competition towards aluminum(III). Molar ratio plots denoted the formation of only one aluminum(III):delphinidin complex of stoichiometry of 1:1 in both investigated media. Semiempirical calculations, performed at the restricted HF AM1 level, enabled the determination of the structural features of free delphinidin and structural modifications caused by chelation of aluminum(III). Considering the pigment molecular structure and the results of the theoretical calculations it is possible to equally implicate C3′–C4′ and C4′–C5′ hydroxyl groups as those with the predominant chelating power.     

An analysis of the complex molecular orbitals method

Numerical results for the ground state of the HN ₂ ⁺ and HCO⁺ molecular ions at their near equilibrium geometry, obtained by the complex molecular orbitals (CMO) method in the extended basis set, are reported. The CMO wavefunction of the HN ₂ ⁺ ion is compared with the CI wavefunction obtained in the same basis set. This reveals the nature of approximations inherent in the CMO method. A peculiar feature of the occupation numbers of the CMO natural orbitals is also explained.Alexander von Humboldt Fellow. On leave from the Institute Rudjer Bokovi, Zagreb, Croatia, Yugoslavia.     

Electrophoresis simulations using Chebyshev pseudo-spectral method on a moving mesh

We present the implementation and demonstration of the Chebyshev pseudo-spectral method coupled with an adaptive mesh method for performing fast and highly accurate electrophoresis simulations. The Chebyshev pseudo-spectral method offers higher numerical accuracy than all other finite difference methods and is applicable for simulating all electrophoresis techniques in channels with open or closed boundaries. To improve the computational efficiency, we use a novel moving mesh scheme that clusters the grid points in the regions with poor numerical resolution. We demonstrate the application of the Chebyshev pseudo-spectral method on a moving mesh for simulating nonlinear electrophoretic processes through examples of isotachophoresis (ITP), isoelectric focusing (IEF), and electromigration-dispersion in capillary zone electrophoresis (CZE) at current densities as high as 1000 A/m. We also show the efficacy of our moving mesh method over existing methods that cluster the grid points in the regions with large concentration gradients. We have integrated the adaptive Chebyshev pseudo-spectral method in the open-source SPYCE simulator and verified its implementation with other electrophoresis simulators.     

Determination of kinetic parameters of polymerizations by differential scanning calorimetry

Differential scanning calorimetry is well suited to record heat productions of chemical and physical processes as data for the following kinetic analysis. To obtain kinetic parameters of complex reactions, nonlinear optimization methods have to be used. Such complex reaction systems are polymerizations. We tried to evaluate measurements of the epoxy cure and the polymerization of β-propiolactame with simple and complex models. In both cases the simple models did not produce satisfactory results. But by using complex models a successful fitting of the measured data was possible. Our investigation shows that the combination of DSC and modern nonlinear evaluation methods presents a suitable tool for the kinetic investigation of polymerizations.     

利用倒谱方法实现气声发育的重建

本文介绍了一种利用复倒谱来实现气声发音重建的方法。首先分析了气声发音的语音特征；进而在复倒谱序列中加入基频特征使其恢复到正常的语音。对元音［a］以及实际语音段进行了处理，均有较好的效果。