A High-Order WENO Finite Difference Scheme for the Equations of Ideal Magnetohydrodynamics

We present a high-order accurate weighted essentially non-oscillatory (WENO) finite difference scheme for solving the equations of ideal magnetohydrodynamics (MHD). This scheme is a direct extension of a WENO scheme, which has been successfully applied to hydrodynamic problems. The WENO scheme follows the same idea of an essentially non-oscillatory (ENO) scheme with an advantage of achieving higher-order accuracy with fewer computations. Both ENO and WENO can be easily applied to two and three spatial dimensions by evaluating the fluxes dimension-by-dimension. Details of the WENO scheme as well as the construction of a suitable eigen-system, which can properly decompose various families of MHD waves and handle the degenerate situations, are presented. Numerical results are shown to perform well for the one-dimensional Brio–Wu Riemann problems, the two-dimensional Kelvin–Helmholtz instability problems, and the two-dimensional Orszag–Tang MHD vortex system. They also demonstrate the importance of maintaining the divergence free condition for the magnetic field in achieving numerical stability. The tests also show the advantages of using the higher-order scheme. The new 5th-order WENO MHD code can attain an accuracy comparable with that of the second-order schemes with many fewer grid points.     

A General-Purpose Finite-Volume Advection Scheme for Continuous and Discontinuous Fields on Unstructured Grids

We present a new general-purpose advection scheme for unstructured meshes based on the use of a variation of the interface-tracking flux formulation recently put forward by O. Ubbink and R. I. Issa (J. Comput. Phys.153, 26 (1999)), in combination with an extended version of the flux-limited advection scheme of J. Thuburn (J. Comput. Phys.123, 74 (1996)), for continuous fields. Thus, along with a high-order mode for continuous fields, the new scheme presented here includes optional integrated interface-tracking modes for discontinuous fields. In all modes, the method is conservative, monotonic, and compatible. It is also highly shape preserving. The scheme works on unstructured meshes composed of any kind of connectivity element, including triangular and quadrilateral elements in two dimensions and tetrahedral and hexahedral elements in three dimensions. The scheme is finite-volume based and is applicable to control-volume finite-element and edge-based node-centered computations. An explicit–implicit extension to the continuous-field scheme is provided only to allow for computations in which the local Courant number exceeds unity. The transition from the explicit mode to the implicit mode is performed locally and in a continuous fashion, providing a smooth hybrid explicit–implicit calculation. Results for a variety of test problems utilizing the continuous and discontinuous advection schemes are presented.     

Multigrid Solution of the Incompressible Navier–Stokes Equations for Density-Stratified Flow past Three-Dimensional Obstacles

The steady incompressible Navier–Stokes equations in three dimensions are solved for neutral and stably stratified flow past three-dimensional obstacles of increasing spanwise width. The continuous equations are approximated using a finite volume discretisation on staggered grids with a flux-limited monotonic scheme for the advective terms. The discrete equations which arise are solved using a nonlinear multigrid algorithm with up to four grid levels using the SIMPLE pressure correction method as smoother. When at its most effective the multigrid algorithm is demonstrated to yield convergence rates which are independent of the grid density. However, it is found that the asymptotic convergence rate depends on the choice of the limiter used for the advective terms of the density equation, and some commonly used schemes are investigated. The variation with obstacle width of the influence of the stratification on the flow field is described and the results of the three-dimensional computations are compared with those of the corresponding computation of flow over a two-dimensional obstacle (of effectively infinite width). Also given are the results of time-dependent computations for three-dimensional flows under conditions of strong static stability when lee-wave propagation is present and the multigrid algorithm is used to compute the flow at each time step.     

Convection-Diffusion Lattice Boltzmann Scheme for Irregular Lattices

In this paper, a lattice Boltzmann (LB) scheme for convection diffusion on irregular lattices is presented, which is free of any interpolation or coarse graining step. The scheme is derived using the axioma that the velocity moments of the equilibrium distribution equal those of the Maxwell–Boltzmann distribution. The axioma holds for both Bravais and irregular lattices, implying a single framework for LB schemes for all lattice types. By solving benchmark problems we have shown that the scheme is indeed consistent with convection diffusion. Furthermore, we have compared the performance of the LB schemes with that of finite difference and finite element schemes. The comparison shows that the LB scheme has a similar performance as the one-step second-order Lax–Wendroff scheme: it has little numerical diffusion, but has a slight dispersion error. By changing the relaxation parameter ω the dispersion error can be balanced by a small increase of the numerical diffusion.     

Transparent Boundary Conditions for Split-Step Padé Approximations of the One-Way Helmholtz Equation

In this paper, we generalize the nonlocal discrete transparent boundary condition introduced by F. Schmidt and P. Deuflhard (1995, Comput. Math. Appl.29, 53–76) and by F. Schmidt and D. Yevick (1997, J. Comput. Phys.134, 96–107) to propagation methods based on arbitrary Padé approximations of the two-dimensional one-way Helmholtz equation. Our approach leads to a recursive formula for the coefficients appearing in the nonlocal condition, which then yields an unconditionally stable propagation method.     

Accurate ω-ψ Spectral Solution of the Singular Driven Cavity Problem

This article provides accurate spectral solutions of the driven cavity problem, calculated in the vorticity–stream function representation without smoothing the corner singularities—a prima facie impossible task. As in a recent benchmark spectral calculation by primitive variables of Botella and Peyret, closed-form contributions of the singular solution for both zero and finite Reynolds numbers are subtracted from the unknown of the problem tackled here numerically in biharmonic form. The method employed is based on a split approach to the vorticity and stream function equations, a Galerkin–Legendre approximation of the problem for the perturbation, and an evaluation of the nonlinear terms by Gauss–Legendre numerical integration. Results computed for Re=0, 100, and 1000 compare well with the benchmark steady solutions provided by the aforementioned collocation–Chebyshev projection method. The validity of the proposed singularity subtraction scheme for computing time-dependent solutions is also established.     

Mass Flux Schemes and Connection to Shock Instability

We analyze numerical mass fluxes with an emphasis on their capability for accurately capturing shock and contact discontinuities. The study of mass flux is useful because it is the term common to all conservation equations and the numerical diffusivity introduced in it bears a direct consequence to the prediction of contact (stationary and moving) discontinuities, which are considered to be the limiting case of the boundary layer. We examine several prominent numerical flux schemes and analyze the structure of numerical diffusivity. This leads to a detailed investigation into the cause of certain catastrophic breakdowns by some numerical flux schemes. In particular, we identify the dissipative terms that are responsible for shock instabilities, such as the odd–even decoupling and the so-called “carbuncle phenomenon”. As a result, we propose a conjecture stating the connection of the pressure difference term to these multidimensional shock instabilities and hence a cure to those difficulties. The validity of this conjecture has been confirmed by examining a wide class of upwind schemes. The conjecture is useful to the flux function development, for it indicates whether the flux scheme under consideration will be afflicted with these kinds of failings. Thus, a class of shock-stable schemes can be identified. Interestingly, a shock-stable scheme's self-correcting capability is demonstrated with respect to carbuncle-contaminated profiles for flows at both low supersonic and high Mach numbers.     

Moving Mesh Methods in Multiple Dimensions Based on Harmonic Maps

In practice, there are three types of adaptive methods using the finite element approach, namely the h-method, p-method, and r-method. In the h-method, the overall method contains two parts, a solution algorithm and a mesh selection algorithm. These two parts are independent of each other in the sense that the change of the PDEs will affect the first part only. However, in some of the existing versions of the r-method (also known as the moving mesh method), these two parts are strongly associated with each other and as a result any change of the PDEs will result in the rewriting of the whole code. In this work, we will propose a moving mesh method which also contains two parts, a solution algorithm and a mesh-redistribution algorithm. Our efforts are to keep the advantages of the r-method (e.g., keep the number of nodes unchanged) and of the h-method (e.g., the two parts in the code are independent). A framework for adaptive meshes based on the Hamilton–Schoen–Yau theory was proposed by Dvinsky. In this work, we will extend Dvinsky's method to provide an efficient solver for the mesh-redistribution algorithm. The key idea is to construct the harmonic map between the physical space and a parameter space by an iteration procedure. Each iteration step is to move the mesh closer to the harmonic map. This procedure is simple and easy to program and also enables us to keep the map harmonic even after long times of numerical integration. The numerical schemes are applied to a number of test problems in two dimensions. It is observed that the mesh-redistribution strategy based on the harmonic maps adapts the mesh extremely well to the solution without producing skew elements for multi-dimensional computations.     

Physics-Based Preconditioning and the Newton–Krylov Method for Non-equilibrium Radiation Diffusion

An algorithm is presented for the solution of the time dependent reaction-diffusion systems which arise in non-equilibrium radiation diffusion applications. This system of nonlinear equations is solved by coupling three numerical methods, Jacobian-free Newton–Krylov, operator splitting, and multigrid linear solvers. An inexact Newton's method is used to solve the system of nonlinear equations. Since building the Jacobian matrix for problems of interest can be challenging, we employ a Jacobian–free implementation of Newton's method, where the action of the Jacobian matrix on a vector is approximated by a first order Taylor series expansion. Preconditioned generalized minimal residual (PGMRES) is the Krylov method used to solve the linear systems that come from the iterations of Newton's method. The preconditioner in this solution method is constructed using a physics-based divide and conquer approach, often referred to as operator splitting. This solution procedure inverts the scalar elliptic systems that make up the preconditioner using simple multigrid methods. The preconditioner also addresses the strong coupling between equations with local 2×2 block solves. The intra-cell coupling is applied after the inter-cell coupling has already been addressed by the elliptic solves. Results are presented using this solution procedure that demonstrate its efficiency while incurring minimal memory requirements.     

Solution of Time-Dependent Diffusion Equations with Variable Coefficients Using Multiwavelets

A new numerical algorithm is developed for the solution of time-dependent differential equations of diffusion type. It allows for an accurate and efficient treatment of multidimensional problems with variable coefficients, nonlinearities, and general boundary conditions. For space discretization we use the multiwavelet bases introduced by Alpert (1993,SIAM J. Math. Anal.24, 246–262), and then applied to the representation of differential operators and functions of operators presented by Alpert, Beylkin, and Vozovoi (Representation of operators in the multiwavelet basis, in preparation). An important advantage of multiwavelet basis functions is the fact that they are supported only on non-overlapping subdomains. Thus multiwavelet bases are attractive for solving problems in finite (non periodic) domains. Boundary conditions are imposed with a penalty technique of Hesthaven and Gottlieb (1996,SIAM J. Sci. Comput., 579–612) which can be used to impose rather general boundary conditions. The penalty approach was extended to a procedure for ensuring the continuity of the solution and its first derivative across interior boundaries between neighboring subdomains while time stepping the solution of a time dependent problem. This penalty procedure on the interfaces allows for a simplification and sparsification of the representation of differential operators by discarding the elements responsible for interactions between neighboring subdomains. Consequently the matrices representing the differential operators (on the finest scale) have block-diagonal structure. For a fixed order of multiwavelets (i.e., a fixed number of vanishing moments) the computational complexity of the present algorithm is proportional to the number of subdomains. The time discretization method of Beylkin, Keiser, and Vozovoi (1998, PAM Report 347) is used in view of its favorable stability properties. Numerical results are presented for evolution equations with variable coefficients in one and two dimensions.     

Accurate Measurement of Small Spin–Spin Couplings in Partially Aligned Molecules Using a Novel J-Mismatch Compensated Spin-State-Selection Filter

The accurate measurement of small spin–spin coupling constants in macromolecules dissolved in a liquid crystalline phase is important in the context of molecular structure investigation by modern liquid state NMR. A new spin-state-selection filter, DIPSAP, is presented with significantly reduced sensitivity to J-mismatch of the filter delays compared to previously proposed pulse sequences. DIPSAP presents an attractive new approach for the accurate measurement of small spin–spin coupling constants in molecules dissolved in anisotropic solution. Application to the measurement of ¹⁵N–¹³C′ and ¹H^N–¹³C′ coupling constants in the peptide planes of ¹³C, ¹⁵N labeled proteins demonstrates the high accuracy obtained by a DIPSAP-based experiment.     

Two-Level Hierarchical FEM Method for Modeling Passive Microwave Devices

In recent years multigrid methods have been proven to be very efficient for solving large systems of linear equations resulting from the discretization of positive definite differential equations by either the finite difference method or theh-version of the finite element method. In this paper an iterative method of the multiple level type is proposed for solving systems of algebraic equations which arise from thep-version of the finite element analysis applied to indefinite problems. A two-levelV-cycle algorithm has been implemented and studied with a Gauss–Seidel iterative scheme used as a smoother. The convergence of the method has been investigated, and numerical results for a number of numerical examples are presented.     

Unconditionally Stable Methods for Hamilton–Jacobi Equations

We present new numerical methods for constructing approximate solutions to the Cauchy problem for Hamilton–Jacobi equations of the form u_t+H(D_xu)=0. The methods are based on dimensional splitting and front tracking for solving the associated (non-strictly hyperbolic) system of conservation laws p_t+D_xH(p)=0, where p=D_xu. In particular, our methods depend heavily on a front tracking method for one-dimensional scalar conservation laws with discontinuous coefficients. The proposed methods are unconditionally stable in the sense that the time step is not limited by the space discretization and they can be viewed as “large-time-step” Godunov-type (or front tracking) methods. We present several numerical examples illustrating the main features of the proposed methods. We also compare our methods with several methods from the literature.     

A Residual-Based Compact Scheme for the Compressible Navier–Stokes Equations

A simple and efficient time-dependent method is presented for solving the steady compressible Euler and Navier–Stokes equations with third-order accuracy. Owing to its residual-based structure, the numerical scheme is compact without requiring any linear algebra, and it uses a simple numerical dissipation built on the residual. The method contains no tuning parameter. Accuracy and efficiency are demonstrated for 2-D inviscid and viscous model problems. Navier–Stokes calculations are presented for a shock/boundary layer interaction, a separated laminar flow, and a transonic turbulent flow over an airfoil.     

Divergence- and Curl-Preserving Prolongation and Restriction Formulas

We present new second-order prolongation and restriction formulas which preserve the divergence and, in some cases, the curl of a discretized vector field. The formulas are suitable for adaptive and hierarchical mesh algorithms with a factor-of-2 linear resolution change. We examine both staggered and collocated discretizations for the vector field on two- and three-dimensional Cartesian grids. The new formulas can be used in combination with numerical schemes that require a divergence-free solution in some discrete sense, such as the constrained transport schemes of computational magnetohydrodynamics. We also obtain divergence-preserving interpolation functions which may be used for streamline or field line tracing.     

Monotonicity Preserving Weighted Essentially Non-oscillatory Schemes with Increasingly High Order of Accuracy

In this paper we design a class of numerical schemes that are higher-order extensions of the weighted essentially non-oscillatory (WENO) schemes of G.-S. Jiang and C.-W. Shu (1996) and X.-D. Liu, S. Osher, and T. Chan (1994). Used by themselves, the schemes may not always be monotonicity preserving but coupled with the monotonicity preserving bounds of A. Suresh and H. T. Huynh (1997) they perform very well. The resulting monotonicity preserving weighted essentially non-oscillatory (MPWENO) schemes have high phase accuracy and high order of accuracy. The higher-order members of this family are almost spectrally accurate for smooth problems. Nevertheless, they, have robust shock capturing ability. The schemes are stable under normal CFL numbers. They are also efficient and do not have a computational complexity that is substantially greater than that of the lower-order members of this same family of schemes. The higher accuracy that these schemes offer coupled with their relatively low computational complexity makes them viable competitors to lower-order schemes, such as the older total variation diminishing schemes, for problems containing both discontinuities and rich smooth region structure. We describe the MPWENO schemes here as well as show their ability to reach their designed accuracies for smooth flow. We also examine the role of steepening algorithms such as the artificial compression method in the design of very high order schemes. Several test problems in one and two dimensions are presented. For multidimensional problems where the flow is not aligned with any of the grid directions it is shown that the present schemes have a substantial advantage over lower-order schemes. It is argued that the methods designed here have great utility for direct numerical simulations and large eddy simulations of compressible turbulence. The methodology developed here is applicable to other hyperbolic systems, which is demonstrated by showing that the MPWENO schemes also work very well on magnetohydrodynamical test problems.     

双曲型守恒律的一种五阶半离散中心迎风格式

给出一种求解双曲型守恒律的五阶半离散中心迎风格式.对一维问题,该格式以五阶中心WENO重构为基础;对二维问题,用逐维计算的方法将五阶中心WENO重构进行推广.时间方向的离散采用Runge-Kutta方法.格式保持了中心差分格式简单的优点,即不用求解Riemann问题,避免进行特征分解.用该格式对一维和二维Euler方程进行数值试验,结果表明该格式是高精度、高分辨率的.     

Coherent Raman and Infrared Studies of Sulfur Trioxide

High-resolution (0.001 cm⁻¹) coherent anti-Stokes Raman scattering (CARS) was used to observe the Q-branch structure of the IR-inactive ν₁ symmetric stretching mode of ³²S¹⁶O₃ and its various ¹⁸O isotopomers. The ν₁ spectrum of ³²S¹⁶O₃ reveals two intense Q-branches in the region 1065–1067 cm⁻¹, with surprisingly complex vibrational–rotational structure not resolved in earlier studies. Efforts to simulate this with a simple Fermi-resonance model involving ν₁ and 2ν₄ states do not reproduce the spectral detail, nor do they yield reasonable spectroscopic parameters. A more subtle combination of Fermi resonance and indirect Coriolis interactions with nearby states, 2ν₄(1=0, ±2), ν₂+ν₄(1=±1), 2ν₂(1=0), is suspected and a determination of the location of these coupled states by high-resolution infrared measurements is under way. At medium resolution (0.125 cm⁻¹), the infrared spectra reveal Q-branch features from which approximate band origins are estimated for the ν₂, ν₃, and ν₄ fundamental modes of ³²S¹⁸O₃, ³²S¹⁸O₂¹⁶O, and ³²S¹⁸O¹⁶O₂. These and literature data for ³²S¹⁶O₃ are used to calculate force constants for SO₃ and a comparison is made with similar values for SO₂ and SO. The frequencies and force constants are in excellent agreement with those obtained by Martin in a recent ab initio calculation.     

A Roe Scheme for Ideal MHD Equations on 2D Adaptively Refined Triangular Grids

In this paper we present a second order finite volume method for the resolution of the bidimensional ideal MHD equations on adaptively refined triangular meshes. Our numerical flux function is based on a multidimensional extension of the Roe scheme proposed by Cargo and Gallice for the 1D MHD system. If the mesh is only composed of triangles, our scheme is proved to be weakly consistent with the condition …B=0. This property fails on a cartesian grid. The efficiency of our refinement procedure is shown on 2D MHD shock capturing simulations. Numerical results are compared in case of the interaction of a supersonic plasma with a cylinder on the adapted grid and several non-refined grids. We also present a mass loading simulation which corresponds to a 2D version of the interaction between the solar wind and a comet.     

Separating Structure and Dynamics in CSA/DD Cross-Correlated Relaxation: A Case Study on Trehalose and Ubiquitin

We present two new sensitivity enhanced gradient NMR experiments for measuring interference effects between chemical shift anisotropy (CSA) and dipolar coupling interactions in a scalar coupled two-spin system in both the laboratory and rotating frames. We apply these methods for quantitative measurement of longitudinal and transverse cross-correlation rates involving interference of ¹³C CSA and ¹³C–¹H dipolar coupling in a disaccharide, α,α- -trehalose, at natural abundance of ¹³C as well as interference of amide ¹⁵N CSA and ¹⁵N–¹H dipolar coupling in uniformly ¹⁵N-labeled ubiquitin. We demonstrate that the standard heteronuclear T₁, T₂, and steady-state NOE autocorrelation experiments augmented by cross-correlation measurements provide sufficient experimental data to quantitatively separate the structural and dynamic contributions to these relaxation rates when the simplifying assumptions of isotropic overall tumbling and an axially symmetric chemical shift tensor are valid.