基于基函数展开方法处理具有陡峭界面的Abel反演问题

在激光聚变研究中,存在大量具有陡峭不连续界面特性的靶丸等离子体诊断问题,需要借助Abel反演方法对结果进行分析。 提出了一种基于基函数展开处理不连续径向分布的Abel反演方法,采用带约束的Landweber迭代法求得优化结果。利用该算法可以对不连续阶跃分布进行比较准确的反演,获得阶跃结构特征。在理想情况下,针对不连续阶跃分布的反演方差好于10-4,即使在存在一定噪声的情况下也仍然可以获得较好的结果。该方法可用于对激光聚变研究中压缩过程中球壳的背光照相、自发光成像、光谱测量等诊断结果的数据分析。     

A comparison of high-order time integrators for thermal convection in rotating spherical shells

A numerical study of several time integration methods for solving the three-dimensional Boussinesq thermal convection equations in rotating spherical shells is presented. Implicit and semi-implicit time integration techniques based on backward differentiation and extrapolation formulae are considered. The use of Krylov techniques allows the implicit treatment of the Coriolis term with low storage requirements. The codes are validated with a known benchmark, and their efficiency is studied. The results show that the use of high-order methods, especially those with time step and order control, increase the efficiency of the time integration, and allows to obtain more accurate solutions.     

An implicit high-order spectral difference approach for large eddy simulation

The filtered fluid dynamic equations are discretized in space by a high-order spectral difference (SD) method coupled with large eddy simulation (LES) approach. The subgrid-scale stress tensor is modelled by the wall-adapting local eddy-viscosity model (WALE). We solve the unsteady equations by advancing in time using a second-order backward difference formulae (BDF2) scheme. The nonlinear algebraic system arising from the time discretization is solved with the nonlinear lower–upper symmetric Gauss–Seidel (LU-SGS) algorithm. In order to study the sensitivity of the method, first, the implicit solver is used to compute the two-dimensional (2D) laminar flow around a NACA0012 airfoil at Re = 5 × 10⁵ with zero angle of attack. Afterwards, the accuracy and the reliability of the solver are tested by solving the 2D “turbulent” flow around a square cylinder at Re = 10⁴ and Re =  2.2 × 10⁴. The results show a good agreement with the experimental data and the reference solutions.     

A hybrid multilevel method for high-order discretization of the Euler equations on unstructured meshes

Higher order discretization has not been widely successful in industrial applications to compressible flow simulation. Among several reasons for this, one may identify the lack of tailor-suited, best-practice relaxation techniques that compare favorably to highly tuned lower order methods, such as finite-volume schemes. In this paper we investigate solution algorithms in conjunction with high-order Spectral Difference discretization for the Euler equations, using such techniques as multigrid and matrix-free implicit relaxation methods. In particular we present a novel hybrid multilevel relaxation method that combines (optionally matrix-free) implicit relaxation techniques with explicit multistage smoothing using geometric multigrid. Furthermore, we discuss efficient implementation of these concepts using such tools as automatic differentiation.     

On the outflow conditions for spectral solution of the viscous blunt-body problem

The purpose of this paper is to study and identify suitable outflow boundary conditions for the numerical simulation of viscous supersonic/hypersonic flow over blunt bodies, governed by the compressible Navier–Stokes equations, with an emphasis motivated primarily by the use of spectral methods without any filtering. The subsonic/supersonic composition of the outflow boundary requires a dual boundary treatment for well-posedness. All compatibility relations, modified to undertake the hyperbolic/parabolic behaviour of the governing equations, are used for the supersonic part of the outflow. Regarding the unknown downstream information in the subsonic region, different subsonic outflow conditions in the sense of the viscous blunt-body problem are examined. A verification procedure is conducted to make out the distinctive effect of each outflow condition on the solution. Detailed comparisons are performed to examine the accuracy and performance of the outflow conditions considered for two model geometries of different surface curvature variations. Numerical simulations indicate a noticeable influence of pressure from subsonic portion to supersonic portion of the boundary layer. It is demonstrated that two approaches for imposing subsonic outflow conditions namely (1) extrapolating all flow variables and (2) extrapolation of pressure along with using proper compatibility relations are more suitable than the others for accurate numerical simulation of viscous high-speed flows over blunt bodies using spectral collocation methods.     

From h to p efficiently: Implementing finite and spectral/hp element methods to achieve optimal performance for low- and high-order discretisations

The spectral/hp element method can be considered as bridging the gap between the – traditionally low-order – finite element method on one side and spectral methods on the other side. Consequently, a major challenge which arises in implementing the spectral/hp element methods is to design algorithms that perform efficiently for both low- and high-order spectral/hp discretisations, as well as discretisations in the intermediate regime. In this paper, we explain how the judicious use of different implementation strategies can be employed to achieve high efficiency across a wide range of polynomial orders. Furthermore, based upon this efficient implementation, we analyse which spectral/hp discretisation (which specific combination of mesh-size h and polynomial order P) minimises the computational cost to solve an elliptic problem up to a predefined level of accuracy. We investigate this question for a set of both smooth and non-smooth problems.     

普通物理实验课程教学基地的建设

提出了普通物理实验课程教学基地的建设目标和评估标准,介绍了大连大学在承担了辽宁省教育厅关于“普通物理实验课程教学基地的建设”这一课题后,所作的教学改革的探索及取得的初步成果。     

An experimental method for making spectral emittance and surface temperature measurements of opaque surfaces

An experimental procedure has been developed to make spectral emittance and temperature measurements. The spectral emittance of an object is calculated using measurements of the spectral emissive power and of the surface temperature of the object obtained using a Fourier transform infrared (FTIR) spectrometer. A calibration procedure is described in detail which accounts for the temperature dependence of the detector. The methods used to extract the spectral emissive power and surface temperature from measured infrared spectra were validated using a blackbody radiator at known temperatures. The average error in the measured spectral emittance was 2.1% and the average difference between the temperature inferred from the recorded spectra and the temperature indicated on the blackbody radiator was 1.2%. The method was used to measure the spectral emittance of oxidized copper at various temperatures.     

An efficient basis set representation for calculating electrons in molecules

ABSTRACT

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) [1 C.W. McCurdy, M. Baertschy, and T.N. Rescigno, J. Phys. B 37, R137 (2004).[Crossref], [Web of Science ®] , [Google Scholar]] is generalised to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. The calculation of contracted two-electron matrix elements among orbitals requires only O(Nlog?(N)) multiplication operations, not O(N⁴), where N is the number of basis functions; N = n³ on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionisation potentials are reported for 1- (He⁺, H⁺₂), 2- (H₂, He), 10- (CH₄), and 56-electron (C₈H₈) systems.     

Discontinuous spectral element method for solving radiative heat transfer in multidimensional semitransparent media

A discontinuous spectral element method (DSEM) is presented to solve radiative heat transfer in multidimensional semitransparent media. This method is based on the general discontinuous Galerkin formulation. Chebyshev polynomial is used to build basis function on each element and both structured and unstructured elements are considered. The DSEM has properties such as hp-convergence, local conservation and its solutions are allowed to be discontinuous across interelement boundaries. The influences of different schemes for treatment of the interelement numerical flux on the performance of the DSEM are compared. The p-convergence characteristics of the DSEM are studied. Four various test problems are taken as examples to verify the performance of the DSEM, especially the performance to solve the problems with discontinuity in the angular distribution of radiative intensity. The predicted results by the DSEM agree well with the benchmark solutions. Numerical results show that the p-convergence rate of the DSEM follows exponential law, and the DSEM is stable, accurate and effective to solve multidimensional radiative transfer in semitransparent media.     

A non-uniform basis order for the discontinuous Galerkin method of the 3D dissipative wave equation with perfectly matched layer

In this study a discontinuous Galerkin method (DG) for solving the three-dimensional time-dependent dissipative wave equation is investigated. In the case of unbounded problems, the perfectly matching layer (PML) is used to truncate the computational domain. The aim of this work is to investigate a simple selection method for choosing the basis order for elements in the computational mesh in order to obtain a predetermined error level. The selection method studied here relies on the error estimates provided by Ainsworth [M. Ainsworth, Dispersive and dissipative behaviour of high order discontinuous Galerkin finite element methods, Journal of Computational Physics 198(1) (2004) 106–130]. The performance of the non-uniform basis is examined using numerical experiments. In the simulated model problems, a feasible method choosing the basis order for arbitrary sized elements is achieved. In simulations, the effect of dissipation and the choices of the PML parameters on the performance of the DG method are also investigated.     

An analytic and numerical solution with spectral Green's function method for transport equation in spherical geometry

Since in many cases curvilinear geometry is more appropriate than cartesian geometry for precise modeling of the complex systems for reactor calculation, we have developed the spectral Green's function (SGF) method which is employed to obtain angular and scalar flux distributions in heterogeneous sphere geometry with isotropic scattering. In this study, we showed that the neutron transport problems of homogeneous spheres could be reduced to the solution of plane geometry equation.Finally, some results are discussed and compared with those already obtained by diamond difference scheme to test the accuracy of the results. The agreement is satisfactory. SGF method is very suitable for the numerical solution of the neutron transport equation with isotropic scattering.     

All-electron segmented contraction basis sets of triple zeta valence quality for the fifth-row elements

All-electron contracted Gaussian basis set of triple zeta valence quality plus polarisation functions (TZP) for the elements Cs, Ba, La, and from Hf to Rn is presented. Douglas–Kroll–Hess (DKH) basis set for fifth-row elements is also reported. We have recontracted the original TZP basis set, i.e., the values of the contraction coefficients are re-optimised using the second-order DKH Hamiltonian. By addition of diffuse functions (s, p, d, f, and g symmetries), which are optimised for the anion ground states, an augmented TZP basis set is constructed. Using the B3LYP hybrid functional, the performance of the TZP–DKH basis set is assessed for predicting atomic ionisation energy as well as spectroscopy constants of some compounds. Despite its compact size, this set demonstrates consistent, efficient, and reliable performance and will be especially useful in calculations of molecular properties that require explicit treatment of the core electrons.     

A unifying lifting collocation penalty formulation including the discontinuous Galerkin, spectral volume/difference methods for conservation laws on mixed grids

Recently a new high-order formulation for 1D conservation laws was developed by Huynh using the idea of “flux reconstruction”. The formulation was capable of unifying several popular methods including the discontinuous Galerkin, staggered-grid multi-domain method, or the spectral difference/spectral volume methods into a single family. The extension of the method to quadrilateral and hexahedral elements is straightforward. In an attempt to extend the method to other element types such as triangular, tetrahedral or prismatic elements, the idea of “flux reconstruction” is generalized into a “lifting collocation penalty” approach. With a judicious selection of solution points and flux points, the approach can be made simple and efficient to implement for mixed grids. In addition, the formulation includes the discontinuous Galerkin, spectral volume and spectral difference methods as special cases. Several test problems are presented to demonstrate the capability of the method.     

An evaluation of the FCT method for high-speed flows on structured overlapping grids

This study considers the development and assessment of a flux-corrected transport (FCT) algorithm for simulating high-speed flows on structured overlapping grids. This class of algorithm shows promise for solving some difficult highly-nonlinear problems where robustness and control of certain features, such as maintaining positive densities, is important. Complex, possibly moving, geometry is treated through the use of structured overlapping grids. Adaptive mesh refinement (AMR) is employed to ensure sharp resolution of discontinuities in an efficient manner. Improvements to the FCT algorithm are proposed for the treatment of strong rarefaction waves as well as rarefaction waves containing a sonic point. Simulation results are obtained for a set of test problems and the convergence characteristics are demonstrated and compared to a high-resolution Godunov method. The problems considered are an isolated shock, an isolated contact, a modified Sod shock tube problem, a two-shock Riemann problem, the Shu–Osher test problem, shock impingement on single cylinder, and irregular Mach reflection of a strong shock striking an inclined plane.     

An unconditionally stable rotational velocity-correction scheme for incompressible flows

We present an unconditionally stable splitting scheme for incompressible Navier–Stokes equations based on the rotational velocity-correction formulation. The main advantages of the scheme are: (i) it allows the use of time step sizes considerably larger than the widely-used semi-implicit type schemes: the time step size is only constrained by accuracy; (ii) it does not require the velocity and pressure approximation spaces to satisfy the usual inf–sup condition: in particular, the equal-order finite element/spectral element approximation spaces can be used; (iii) it only requires solving a pressure Poisson equation and a linear convection–diffusion equation at each time step. Numerical tests indicate that the computational cost of the new scheme for each time step, under identical time step sizes, is even less expensive than the semi-implicit scheme with low element orders. Therefore, the total computational cost of the new scheme can be significantly less than the usual semi-implicit scheme.     

A spectral boundary integral method for flowing blood cells

A spectral boundary integral method for simulating large numbers of blood cells flowing in complex geometries is developed and demonstrated. The blood cells are modeled as finite-deformation elastic membranes containing a higher viscosity fluid than the surrounding plasma, but the solver itself is independent of the particular constitutive model employed for the cell membranes. The surface integrals developed for solving the viscous flow, and thereby the motion of the massless membrane, are evaluated using an O(NlogN)$O(N\log N)$ particle-mesh Ewald (PME) approach. The cell shapes, which can become highly distorted under physiologic conditions, are discretized with spherical harmonics. The resolution of these global basis functions is, of course, excellent, but more importantly they facilitate an approximate de-aliasing procedure that stabilizes the simulations without adding any numerical dissipation or further restricting the permissible numerical time step. Complex geometry no-slip boundaries are included using a constraint method that is coupled into an implicit system that is solved as part of the time advancement routine. The implementation is verified against solutions for axisymmetric flows reported in the literature, and its accuracy is demonstrated by comparison against exact solutions for relaxing surface deformations. It is also used to simulate flow of blood cells at 30% volume fraction in tubes between 4.9 and 16.9 μm in diameter. For these, it is shown to reproduce the well-known non-monotonic dependence of the effective viscosity on the tube diameter.     

Simplified mesh techniques for design of beam-shaping diffractive optical elements

This paper describes a simplified mesh generation technique that is based on the finite element method of calculation of beam-shaping diffractive optical elements (DOEs). The mesh generation technique uses the inherent symmetry of the incident beam to generate a mesh. Using the meshes so generated, DOEs that convert a Gaussian intensity beam to one of a specified shape, are calculated. Simulations of the results of such beam-shaping elements will be presented. Such elements have uses in industrial and medical applications where both the shape as well as the intensity distribution on the material that is to be processed is very important. For example, in industrial applications the beam may be used to uniformly heat up a specific area in which case the intensity has to be uniform across the beam. The Gaussian intensity variation of a laser has to be converted to a flat-top beam in order to achieve this. To reiterate, beam shaping refers to changing both the intensity distribution and the shape of the beam. Experimental results of the fabricated gratings will also be presented. These results will include experimental data on the method of additive lithography which can be used to improve the efficiency of DOEs.     

Variable order spherical harmonic expansion scheme for the radiative transport equation using finite elements

We propose the P_N approximation based on a finite element framework for solving the radiative transport equation with optical tomography as the primary application area. The key idea is to employ a variable order spherical harmonic expansion for angular discretization based on the proximity to the source and the local scattering coefficient. The proposed scheme is shown to be computationally efficient compared to employing homogeneously high orders of expansion everywhere in the domain. In addition the numerical method is shown to accurately describe the void regions encountered in the forward modeling of real-life specimens such as infant brains. The accuracy of the method is demonstrated over three model problems where the P_N approximation is compared against Monte Carlo simulations and other state-of-the-art methods.