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.     

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.     

Implementation Aspects of 3D Lattice-BGK: Boundaries, Accuracy, and a New Fast Relaxation Method

In many realistic fluid-dynamical simulations the specification of the boundary conditions, the error sources, and the number of time steps to reach a steady state are important practical considerations. In this paper we study these issues in the case of the lattice-BGK model. The objective is to present a comprehensive overview of some pitfalls and shortcomings of the lattice-BGK method and to introduce some new ideas useful in practical simulations. We begin with an evaluation of the widely used bounce-back boundary condition in staircase geometries by simulating flow in an inclined tube. It is shown that the bounce-back scheme is first-order accurate in space when the location of the non-slip wall is assumed to be at the boundary nodes. Moreover, for a specific inclination angle of 45 degrees, the scheme is found to be second-order accurate when the location of the non-slip velocity is fitted halfway between the last fluid nodes and the first solid nodes. The error as a function of the relaxation parameter is in that case qualitatively similar to that of flat walls. Next, a comparison of simulations of fluid flow by means of pressure boundaries and by means of body force is presented. A good agreement between these two boundary conditions has been found in the creeping-flow regime. For higher Reynolds numbers differences have been found that are probably caused by problems associated with the pressure boundaries. Furthermore, two widely used 3D models, namelyD₃Q₁₅andD₃Q₁₉, are analysed. It is shown that theD₃Q₁₅model may induce artificial checkerboard invariants due to the connectivity of the lattice. Finally, a new iterative method, which significantly reduces the saturation time, is presented and validated on different benchmark problems.     

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.     

Dynamics of Spin I=3/2 under Spin-Locking Conditions in an Ordered Environment

We have derived approximate analytic solutions to the master equation describing the evolution of the spin I=3/2 density operator in the presence of a radio-frequency (RF) field and both static and fluctuating quadrupolar interactions. Spectra resulting from Fourier transformation of the evolutions of the on-resonance spin-locked magnetization into the various coherences display two satellite pairs and, in some cases, a central line. The central line is generally trimodal, consisting of a narrow component related to a slowly relaxing mode and two broad components pertaining to two faster relaxing modes. The rates of the fast modes are sensitive to slow molecular motion. Neither the amplitude nor the width of the narrow component is affected by the magnitude of the static coupling, whereas the corresponding features of the broad components depend in a rather complicated manner on the spin-lock field strength and static quadrupolar interaction. Under certain experimental conditions, the dependencies of the amplitudes on the dynamics are seen to vanish and the relaxation rates reduce to relatively simple expressions. One of the promising emerging features is the fact that the evolutions into the selectively detected quadrupolar spin polarization order and the rank-two double-quantum coherence do not exhibit a slowly relaxing mode and are particularly sensitive to slow molecular motion. Furthermore, these coherences can only be excited in the presence of a static coupling and this makes it possible to discern nuclei in anisotropic from those in isotropic environment. The feasibility of the spin-lock pulse sequences with limited RF power and a nonvanishing average electric field gradient has been demonstrated through experiments on sodium in a dense lyotropic DNA liquid crystal.     

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.     

Introducing Physical Relaxation Terms in Bloch Equations

The Bloch equation models the evolution of the state of electrons in matter described by a Hamiltonian. To model more physical phenomena we have to introduce phenomenological relaxation terms. The introduction of these terms has to conserve some positiveness properties. The aim of this paper is to review possible relaxation models and to provide insight into how to discretize them properly in view of numerical computations.     

A Finite Volume Method for the Approximation of Diffusion Operators on Distorted Meshes

A new finite volume method is presented for discretizing general linear or nonlinear elliptic second-order partial-differential equations with mixed boundary conditions. The advantage of this method is that arbitrary distorted meshes can be used without the numerical results being altered. The resulting algorithm has more unknowns than standard methods like finite difference or finite element methods. However, the matrices that need to be inverted are positive definite, so the most powerful linear solvers can be applied. The method has been tested on a few elliptic and parabolic equations, either linear, as in the case of the standard heat diffusion equation, or nonlinear, as in the case of the radiation diffusion equation and the resistive diffusion equation with Hall term.     

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.     

Half-Moment Closure for Radiative Transfer Equations

In this paper a moment method for radiative transfer equations is considered which has been developed and investigated using different approaches. Problems appearing for this moment system for boundary value problems using Maxwell-type boundary conditions are described. A new method based on the consideration of positive and negative half fluxes is developed and shown to overcome the above problems. Moreover, a numerical scheme and numerical results for the new moment system are presented.     

A New Unconditionally Stable Algorithm for Steady-State Fluid Simulation of High Density Plasma Discharge

A new unconditionally stable algorithm for steady-state fluid simulation of high density plasma discharge is suggested. The physical origin of restriction on simulation time step is discussed and a new method to overcome it is explained. To compare the new method with previous other methods, a one-dimensional fluid simulation of inductively coupled plasma discharge is performed.     

A Higher-Order Boundary Treatment for Cartesian-Grid Methods

The Euler equations describe the flow phenomena of compressible inviscid gas dynamics. We simulate such flows using a higher-order Cartesian-grid method, together with a special treatment for the cells cut by the boundary of an object. A new method for the treatment of the boundary is described where these cut boundary cells are maintained as whole cells rather than as cut cells, thus avoiding stability problems. The method is second-order accurate in one dimension and higher-order accurate in two dimensions but not strictly conservative; however, we show that this error in the conservation does not lead to spurious phenomena on some representative test calculations. The advantages of the new boundary treatment are that it is higher-order accurate, that it is independent of the applied method, and that it is simple.     

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.     

Design and implementation of a protection system for NMR spectrometers

We have implemented a scheme, SPECMON, for monitoring various parameters of a spectrometer, such as nitrogen pressure and sample temperature, and taking corrective action. The scheme is based on considerations of protection management which are of general application. Evaluation of the spectrometer state is incorporated in macros of the application software (VNMR) and is therefore very flexible. In contrast, corrective action is limited to the single one which is deemed fully safe: complete shutdown of the spectrometer and logging. Shutdown is implemented by a minor hardware modification of the spectrometer: the introduction of a second input to a relay already present for protection of the spectrometer power supply. Monitoring is handled by the host computer, and the shutdown command is transmitted via control lines of its series port, independent of the standard connection between the host computer and the NMR system console. The monitoring system (software and hardware) is unobtrusive in normal conditions, and it can be tested without affecting the operation of the spectrometer.     

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.     

A Multiphase Godunov Method for Compressible Multifluid and Multiphase Flows

We propose a new model and a solution method for two-phase compressible flows. The model involves six equations obtained from conservation principles applied to each phase, completed by a seventh equation for the evolution of the volume fraction. This equation is necessary to close the overall system. The model is valid for fluid mixtures, as well as for pure fluids. The system of partial differential equations is hyperbolic. Hyperbolicity is obtained because each phase is considered to be compressible. Two difficulties arise for the solution: one of the equations is written in non-conservative form; non-conservative terms exist in the momentum and energy equations. We propose robust and accurate discretisation of these terms. The method solves the same system at each mesh point with the same algorithm. It allows the simulation of interface problems between pure fluids as well as multiphase mixtures. Several test cases where fluids have compressible behavior are shown as well as some other test problems where one of the phases is incompressible. The method provides reliable results, is able to compute strong shock waves, and deals with complex equations of state.     

Schwarz method for earthquake source dynamics

Dynamic faulting under slip-dependent friction in a linear elastic domain (in-plane and 3D configurations) is considered. The use of an implicit time-stepping scheme (Newmark method) allows much larger values of the time step than the critical CFL time step, and higher accuracy to handle the non-smoothness of the interface constitutive law (slip weakening friction).The finite element form of the quasi-variational inequality is solved by a Schwarz domain decomposition method, by separating the inner nodes of the domain from the nodes on the fault. In this way, the quasi-variational inequality splits into two subproblems. The first one is a large linear system of equations, and its unknowns are related to the mesh nodes of the first subdomain (i.e. lying inside the domain). The unknowns of the second subproblem are the degrees of freedom of the mesh nodes of the second subdomain (i.e. lying on the domain boundary where the conditions of contact and friction are imposed). This nonlinear subproblem is solved by the same Schwarz algorithm, leading to some local nonlinear subproblems of a very small size.Numerical experiments are performed to illustrate convergence in time and space, instability capturing, energy dissipation and the influence of normal stress variations. We have used the proposed numerical method to compute source dynamics phenomena on complex and realistic 2D fault models (branched fault systems).     

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.     

Signal enhancement in 5QMAS spectra of spin-5/2 quadrupolar nuclei

5QMAS experiments on spin-5/2 systems display a low sensitivity compared with their 3QMAS counterparts. Nevertheless, the superior resolution of 5QMAS over 3QMAS makes these experiments a favorable choice for many materials. We report an enhancement scheme for the 5QMAS experiment, using an improved five-quantum excitation pulse scheme combined with a FAM-II conversion pulse. The results are verified experimentally on a polycrystalline sample of gamma-(27)Al(2)O(3), showing an enhancement factor of 2.4 over the simple two-pulse (CW) 5QMAS scheme. Numerical computations of the efficiency parameter epsilon support these results.     

GAMMA simulations of stray field responses: slice thickness and pulse calibration

A stray field (STRAFI) module has been added to the GAMMA magnetic resonance simulation platform in order to facilitate computational investigations of NMR experiments in large static field gradients that are on the order of 50 T/m. The package has been used to examine system response during echo trains generated by the application of shaped pulses. The associated echo amplitude maxima and effective slice thickness are presented. A new accurate method for STRAFI pulse calibration based on relative echo amplitudes is proposed.