Band 11, Heft 4 - Topical Issue: Numerical Methods for Large-Scale Scientific Computing, I

An averaging method for the second-order approximation of the values of the gradient of an arbitrary smooth function u = u(x 1, x 2) at the vertices of a regular triangulation T h composed both of rectangles and triangles is presented. The method assumes that only the interpolant Πh[u] of u in the finite element space of the linear triangular and bilinear rectangular finite elements from T h is known. A complete analysis of this method is an extension of the complete analysis concerning the finite element spaces of linear triangular elements from [Dalík J., Averaging of directional derivatives in vertices of nonobtuse regular triangulations, Numer. Math., 2010, 116(4), 619–644]. The second-order approximation of the gradient is extended from the vertices to the whole domain and applied to the a posteriori error estimates of the finite element solutions of the planar elliptic boundary-value problems of second order. Numerical illustrations of the accuracy of the averaging method and of the quality of the a posteriori error estimates are also presented.

Given information about a harmonic function in two variables, consisting of a finite number of values of its Radon projections, i.e., integrals along some chords of the unit circle, we study the problem of interpolating these data by a harmonic polynomial. With the help of symbolic summation techniques we show that this interpolation problem has a unique solution in the case when the chords form a regular polygon. Numerical experiments for this and more general cases are presented.

We prove anisotropic interpolation error estimates for quadrilateral and hexahedral elements with all possible shape function spaces, which cover the intermediate families, tensor product families and serendipity families. Moreover, we show that the anisotropic interpolation error estimates hold for derivatives of any order. This goal is accomplished by investigating an interpolation defined via orthogonal expansions.

The velocity-vorticity-pressure formulation of the steady-state incompressible Navier-Stokes equations in two dimensions is cast as a nonlinear least squares problem in which the functional is a weighted sum of squared residuals. A finite element discretization of the functional is minimized by a trust-region method in which the trustregion radius is defined by a Sobolev norm and the trust-region subproblems are solved by a dogleg method. Numerical test results show the method to be effective.

We compare numerical experiments from the String Gradient Weighted Moving Finite Element method and a Parabolic Moving Mesh Partial Differential Equation method, applied to three benchmark problems based on two different partial differential equations. Both methods are described in detail and we highlight some strengths and weaknesses of each method via the numerical comparisons. The two equations used in the benchmark problems are the viscous Burgers’ equation and the porous medium equation, both in one dimension. Simulations are made for the two methods for: a) a travelling wave solution for the viscous Burgers’ equation, b) the Barenblatt selfsimilar analytical solution of the porous medium equation, and c) a waiting-time solution for the porous medium equation. Simulations are carried out for varying mesh sizes, and the numerical solutions are compared by computing errors in two ways. In the case of an analytic solution being available, the errors in the numerical solutions are computed directly from the analytic solution. In the case of no availability of an analytic solution, an approximation to the error is computed using a very fine mesh numerical solution as the reference solution.

A class of linear elliptic operators has an important qualitative property, the so-called maximum principle. In this paper we investigate how this property can be preserved on the discrete level when an interior penalty discontinuous Galerkin method is applied for the discretization of a 1D elliptic operator. We give mesh conditions for the symmetric and for the incomplete method that establish some connection between the mesh size and the penalty parameter. We then investigate the sharpness of these conditions. The theoretical results are illustrated with numerical examples.

We extend the multiscale finite element method (MsFEM) as formulated by Hou and Wu in [Hou T.Y., Wu X.-H., A multiscale finite element method for elliptic problems in composite materials and porous media, J. Comput. Phys., 1997, 134(1), 169–189] to the PDE system of linear elasticity. The application, motivated by the multiscale analysis of highly heterogeneous composite materials, is twofold. Resolving the heterogeneities on the finest scale, we utilize the linear MsFEM basis for the construction of robust coarse spaces in the context of two-level overlapping domain decomposition preconditioners. We motivate and explain the construction and show that the constructed multiscale coarse space contains all the rigid body modes. Under the assumption that the material jumps are isolated, that is they occur only in the interior of the coarse grid elements, our numerical experiments show uniform convergence rates independent of the contrast in Young’s modulus within the heterogeneous material. Elsewise, if no restrictions on the position of the high coefficient inclusions are imposed, robustness cannot be guaranteed any more. These results justify expectations to obtain coefficient-explicit condition number bounds for the PDE system of linear elasticity similar to existing ones for scalar elliptic PDEs as given in the work of Graham, Lechner and Scheichl [Graham I.G., Lechner P.O., Scheichl R., Domain decomposition for multiscale PDEs, Numer. Math., 2007, 106(4), 589–626]. Furthermore, we numerically observe the properties of the MsFEM coarse space for linear elasticity in an upscaling framework. Therefore, we present experimental results showing the approximation errors of the multiscale coarse space w.r.t. the fine-scale solution.

We rigorously derive energy estimates for the second order vector wave equation with gauge condition for the electric field with non-constant electric permittivity function. This equation is used in the stabilized Domain Decomposition Finite Element/Finite Difference approach for time-dependent Maxwell’s system. Our numerical experiments illustrate efficiency of the modified hybrid scheme in two and three space dimensions when the method is applied for generation of backscattering data in the reconstruction of the electric permittivity function.

A mathematical model is proposed for a quantitative estimation of the damage to biological resources resulting from a pollutant discharge into an aqueous environment. On the basis of the Lagrangian description of fluid motion a set of hydrophysical parameters is introduced with help of which hydrobiologists can estimate the damage. The computation of parameters introduced is illustrated by the example of a model problem of a pollutant spreading in a canal. For the discretization of the problem a deformable Lagrangian grid is used. A special grid reconstruction procedure with the subsequent interpolation of the parameters computed is proposed, which ensures computational stability and preserves the values of the most important hydrophysical parameters. Numerical results are presented.

An implicit-explicit (IMEX) method is developed for the numerical solution of reaction-diffusion equations with pure Neumann boundary conditions. The corresponding method of lines scheme with finite differences is analyzed: explicit conditions are given for its convergence in the ‖·‖∞ norm. The results are applied to a model for determining the overpotential in a proton exchange membrane (PEM) fuel cell.

We consider the mathematical modeling and numerical simulation of high throughput sorting of two different types of biological cells (type I and type II) by a biomedical micro-electro-mechanical system (BioMEMS) whose operating behavior relies on surface acoustic wave (SAW) manipulated fluid flow in a microchannel. The BioMEMS consists of a separation channel with three inflow channels for injection of the carrier fluid and the cells, two outflow channels for separation, and an interdigital transducer (IDT) close to the lateral wall of the separation channel for generation of the SAWs. The cells can be distinguished by fluorescence. The inflow velocities are tuned so that without SAW actuation a cell of type I leaves the device through a designated outflow channel. However, if a cell of type II is detected, the IDT is switched on and the SAWs modify the fluid flow so that the cell leaves the separation channel through the other outflow boundary. The motion of a cell in the carrier fluid is modeled by the Finite Element Immersed Boundary method (FE-IB). Numerical results are presented that illustrate the feasibility of the surface acoustic wave actuated cell sorting approach.

A method for solving the inverse kinematic problem of determining the velocity characteristic of a medium from a vertical seismic survey, is proposed. It is based on the combined use of the eikonal equation and spline methods of approximation for multivariable functions. The problem is solved by assuming a horizontally stratified medium; no assumptions about the number of layers and their thickness are made. First, using the data of the first arrival times of the seismic signal from several shotpoints, which are registered by detectors located in the vertical borehole, a spline approximating the function of first arrival time of the signal from source points to any point in the Earth subsurface is constructed. Then with the help of the eikonal equation, the characteristic of the medium around the borehole is determined. Numerical experiments on the model and the real data show high efficiency of the proposed method.

Generalized Shadow Hybrid Monte Carlo (GSHMC) is a method for molecular simulations that rigorously alternates Monte Carlo sampling from a canonical ensemble with integration of trajectories using Molecular Dynamics (MD). While conventional hybrid Monte Carlo methods completely re-sample particle’s velocities between MD trajectories, our method suggests a partial velocity update procedure which keeps a part of the dynamic information throughout the simulation. We use shadow (modified) Hamiltonians, the asymptotic expansions in powers of the discretization parameter corresponding to timestep, which are conserved by symplectic integrators to higher accuracy than true Hamiltonians. We present the implementation of this method into the highly efficient MD code GROMACS and demonstrate its performance and accuracy on computationally expensive systems like proteins in comparison with the molecular dynamics techniques already available in GROMACS. We take advantage of the state-of-the-art algorithms adopted in the code, leading to an optimal implementation of the method. Our implementation introduces virtually no overhead and can accurately recreate complex biological processes, including rare event dynamics, saving much computational time compared with the conventional simulation methods.

Low dimensional ODE approximations that capture the main characteristics of SIS-type epidemic propagation along a cycle graph are derived. Three different methods are shown that can accurately predict the expected number of infected nodes in the graph. The first method is based on the derivation of a master equation for the number of infected nodes. This uses the average number of SI edges for a given number of the infected nodes. The second approach is based on the observation that the epidemic spreads along the cycle graph as a front. We introduce a continuous time Markov chain describing the evolution of the front. The third method we apply is the subsystem approximation using the edges as subsystems. Finally, we compare the steady state value of the number of infected nodes obtained in different ways.