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.     

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.     

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.     

Probing Proteins in Solution by Xe NMR Spectroscopy

The interaction of xenon with different proteins in aqueous solution is investigated by ¹²⁹Xe NMR spectroscopy. Chemical shifts are measured in horse metmyoglobin, hen egg white lysozyme, and horse cytochrome c solutions as a function of xenon concentration. In these systems, xenon is in fast exchange between all possible environments. The results suggest that nonspecific interactions exist between xenon and the protein exteriors and the data are analyzed in term of parameters which characterize the protein surfaces. The experimental data for horse metmyoglobin are interpreted using a model in which xenon forms a 1:1 complex with the protein and the chemical shift of the complexed xenon is reported (Locci et al., Keystone Symposia “Frontiers of NMR in Molecular Biology VI”, Jan. 9–15, 1999, Breckenridge, CO, Abstract E216, p. 53; Locci et al., XeMAT 2000 “Optical Polarization and Xenon NMR of Materials”, June 28–30, 2000, Sestri Levante, Italy, p. 46).     

A Composite Scheme for Gas Dynamics in Lagrangian Coordinates

One cycle of a composite finite difference scheme is defined as several time steps of an oscillatory scheme such as Lax–Wendroff followed by one step of a diffusive scheme such as Lax–Friedrichs. We apply this idea to gas dynamics in Lagrangian coordinates. We show numerical results in two dimensions for Noh's infinite strength shock problem and the Sedov blast wave problem, and for several one-dimensional problems including a Riemann problem with a contact discontinuity. For Noh's problem the composite scheme produces a better result than that obtained with a more conventional Lagrangian code.     

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.     

New High-Resolution Semi-discrete Central Schemes for Hamilton–Jacobi Equations

We introduce a new high-resolution central scheme for multidimensional Hamilton–Jacobi equations. The scheme retains the simplicity of the non-oscillatory central schemes developed by C.-T. Lin and E. Tadmor (in press, SIAM J. Sci. Comput.), yet it enjoys a smaller amount of numerical viscosity, independent of 1/Δt. By letting Δt↓0 we obtain a new second-order central scheme in the particularly simple semi-discrete form, along the lines of the new semi-discrete central schemes recently introduced by the authors in the context of hyperbolic conservation laws. Fully discrete versions are obtained with appropriate Runge–Kutta solvers. The smaller amount of dissipation enables efficient integration of convection-diffusion equations, where the accumulated error is independent of a small time step dictated by the CFL limitation. The scheme is non-oscillatory thanks to the use of nonlinear limiters. Here we advocate the use of such limiters on second discrete derivatives, which is shown to yield an improved high resolution when compared to the usual limitation of first derivatives. Numerical experiments demonstrate the remarkable resolution obtained by the proposed new central scheme.     

Completely Conservative and Oscillationless Semi-Lagrangian Schemes for Advection Transportation

In this paper, we present a new type of semi-Lagrangian scheme for advection transportation equation. The interpolation function is based on a cubic polynomial and is constructed under the constraints of conservation of cell-integrated average and the slope modification. The cell-integrated average is defined via the spatial integration of the interpolation function over a single grid cell and is advanced using a flux form. Nonoscillatory interpolation is constructed by choosing proper approximation to the cell-center values of the first derivative of the interpolation function, which appears to be a free parameter in the present formulation. The resulting scheme is exactly conservative regarding the cell average of the advected quantity and does not produce any spurious oscillation. Oscillationless solutions to linear transportation problems were obtained. Incorporated with an entropy-enforcing numerical flux, the presented schemes can accurately compute shocks and sonic rarefaction waves when applied to nonlinear problems.     

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 General Deterministic Treatment of Derivatives in Particle Methods

A unified approach to approximating spatial derivatives in particle methods using integral operators is presented. The approach is an extension of particle strength exchange, originally developed for treating the Laplacian in advection–diffusion problems. Kernels of high order of accuracy are constructed that can be used to approximate derivatives of any degree. A new treatment for computing derivatives near the edge of particle coverage is introduced, using “one-sided” integrals that only look for information where it is available. The use of these integral approximations in wave propagation applications is considered and their error is analyzed in this context using Fourier methods. Finally, simple tests are performed to demonstrate the characteristics of the treatment, including an assessment of the effects of particle dispersion, and their results are discussed.     

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.     

Unstructured Adaptive Grid Flow Simulations of Inert and Reactive Gas Mixtures

Unstructured adaptive grid flow simulation is applied to the calculation of high-speed compressible flows of inert and reactive gas mixtures. In the present case, the flowfield is simulated using the 2-D Euler equations, which are discretized in a cell-centered finite volume procedure on unstructured triangular meshes. Interface fluxes are calculated by a Liou flux vector splitting scheme which has been adapted to an unstructured grid context by the authors. Physicochemical properties are functions of the local mixture composition, temperature, and pressure, which are computed using the CHEMKIN-II subroutines. Computational results are presented for the case of premixed hydrogen–air supersonic flow over a 2-D wedge. In such a configuration, combustion may be triggered behind the oblique shock wave and transition to an oblique detonation wave is eventually obtained. It is shown that the solution adaptive procedure implemented is able to correctly define the important wave fronts. A parametric analysis of the influence of the adaptation parameters on the computed solution is performed.     

Comparison of Several Spatial Discretizations for the Navier–Stokes Equations

Grid convergence studies for subsonic and transonic flows over airfoils are presented in order to compare the accuracy of several spatial discretizations for the compressible Navier–Stokes equations. The discretizations include the following schemes for the inviscid fluxes: (1) second-order-accurate centered differences with third-order matrix numerical dissipation, (2) the second-order convective upstream split pressure scheme (CUSP), (3) third-order upwind-biased differencing with Roe's flux-difference splitting, and (4) fourth-order centered differences with third-order matrix numerical dissipation. The first three are combined with second-order differencing for the grid metrics and viscous terms. The fourth discretization uses fourth-order differencing for the grid metrics and viscous terms, as well as higher-order approximations near boundaries and for the numerical integration used to calculate forces and moments. The results indicate that the discretization using higher-order approximations for all terms is substantially more accurate than the others, producing less than two percent numerical error in lift and drag components on grids with less than 13,000 nodes for subsonic cases and less than 18,000 nodes for transonic cases. Since the cost per grid node of all of the discretizations studied is comparable, the higher-order discretization produces solutions of a given accuracy much more efficiently than the others.     

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.     

On Backtracking Failure in Newton–GMRES Methods with a Demonstration for the Navier–Stokes Equations

In an earlier study of inexact Newton methods, we pointed out that certain counterintuitive behavior may occur when applying residual backtracking to the Navier–Stokes equations with heat and mass transport. Specifically, it was observed that a Newton–GMRES method globalized by backtracking (linesearch, damping) may be less robust when high accuracy is required of each linear solve in the Newton sequence than when less accuracy is required. In this brief discussion, we offer a possible explanation for this phenomenon, together with an illustrative numerical experiment involving the Navier–Stokes equations.     

A New Two-Dimensional Pulse Sequence for T2* Measurements of Protons in C Isotopomers

A new two-dimensional pulse sequence for T₂* measurement of protons directly coupled to ¹³C spins is proposed. The sequence measures the tranverse relaxation time of heteronuclear proton single-quantum coherence under conditions of free precession and is therefore well suited to evaluate relaxation losses of proton magnetization during preparation delays of heteronuclear pulse experiments in analytical NMR. The relevant part of the pulse sequence can be inserted as a “building block” into any direct or inverse detecting H,C correlation pulse sequence if proton spin–spin relaxation is to be investigated. In this contribution, the building block is inserted into a HETCOR as well as into a HMQC pulse sequence. Experimental results for the HETCOR-based sequence are given.     

Positive Numerical Integration Methods for Chemical Kinetic Systems

Chemical kinetics conserves mass and renders nonnegative solutions; a good numerical simulation would ideally produce mass-balanced, positive concentration vectors. Many time-stepping methods are mass conservative; however, unconditional positivity restricts the order of a traditional method to one. The projection method presented in this paper ensures mass conservation and positivity. First, a numerical approximation is computed with one step of a mass-preserving traditional scheme. If there are negative components, the nearest vector in the reaction simplex is found by solving a quadratic optimization problem; this vector is shown to better approximate the true solution. A simpler version involves just one projection step and stabilizes the reaction simplex. This technique works best when the underlying time-stepping scheme favors positivity. Projected methods are more accurate than clipping and allow larger time steps for kinetic systems which are unstable outside the positive quadrant.     

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.     

Measurement of Small One-Bond Proton–Carbon Residual Dipolar Coupling Constants in Partially Oriented C Natural Abundance Oligosaccharide Samples: Analysis of Heteronuclear JCH-Modulated Spectra with the BIRD Inversion Pulse

Two 2D J-modulated HSQC-based experiments were designed for precise determination of small residual dipolar one-bond carbon–proton coupling constants in ¹³C natural abundance carbohydrates. Crucial to the precision of a few hundredths of Hz achieved by these methods was the use of long modulation intervals and BIRD pulses, which acted as semiselective inversion pulses. The BIRD pulses eliminated effective evolution of all but ¹J_CH couplings, resulting in signal modulation that can be described by simple modulation functions. A thorough analysis of such modulation functions for a typical four-spin carbohydrate spin system was performed for both experiments. The results showed that the evolution of the ¹H–¹H and long-range ¹H–¹³C couplings during the BIRD pulses did not necessitate the introduction of more complicated modulation functions. The effects of pulse imperfections were also inspected. While weakly coupled spin systems can be analyzed by simple fitting of cross peak intensities, in strongly coupled spin systems the evolution of the density matrix needs to be considered in order to analyse data accurately. However, if strong coupling effects are modest the errors in coupling constants determined by the “weak coupling” analysis are of similar magnitudes in oriented and isotropic samples and are partially cancelled during dipolar coupling calculation. Simple criteria have been established as to when the strong coupling treatment needs to be invoked.     

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.