Numerical aspects of a pore scale model are investigated for the simulation of catalyst layers of polymer electrolyte membrane fuel cells. Coupled heat, mass and charged species transport together with reaction kinetics are taken into account using parallelized finite volume simulations for a range of nanostructured, computationally reconstructed catalyst layer samples. The effectiveness of implementing deflation as a second stage preconditioner generally improves convergence and results in better convergence behavior than more sophisticated first stage pre-conditioners. This behavior is attributed to the fact that the two stage preconditioner updates the preconditioning matrix at every GMRES restart, reducing the stalling effects that are commonly observed in restarted GMRES when a single stage preconditioner is used. In addition, the effectiveness of the deflation preconditioner is independent of the number of processors, whereas the localized block ILU preconditioner deteriorates in quality as the number of processors is increased. The total number of GMRES search directions required for convergence varies considerably depending on the preconditioner, but also depending on the catalyst layer microstructure, with low porosity microstructures requiring a smaller number of iterations. The improved model and numerical solution strategy should allow simulations for larger computational domains and improve the reliability of the predicted transport parameters. The preconditioning strategies presented in the paper are scalable and should prove effective for massively parallel simulations of other problems involving nonlinear equations.

The numerical solution of blow-up problems for nonlinear wave equations on unbounded spatial domains is considered. Applying the unified approach, which is based on the operator splitting method, we construct the efficient nonlinear local absorbing boundary conditions for the nonlinear wave equation, and reduce the nonlinear problem on the unbounded spatial domain to an initial-boundary-value problem on a bounded domain. Then the finite difference method is used to solve the reduced problem on the bounded computational domain. Finally, a broad range of numerical examples are given to demonstrate the effectiveness and accuracy of our method, and some interesting propagation and behaviors of the blow-up problems for nonlinear wave equations are observed.

The development of high-order schemes has been mostly concentrated on the limiters and high-order reconstruction techniques. In this paper, the effect of the flux functions on the performance of high-order schemes will be studied. Based on the same WENO reconstruction, two schemes with different flux functions, i.e., the fifth-order WENO method and the WENO-Gas-Kinetic scheme (WENO-GKS), will be compared. The fifth-order finite difference WENO-SW scheme is a characteristic variable reconstruction based method which uses the Steger-Warming flux splitting for inviscid terms, the sixth-order central difference for viscous terms, and three stages Runge-Kutta time stepping for the time integration. On the other hand, the finite volume WENO-GKS is a conservative variable reconstruction based method with the same WENO reconstruction. But it evaluates a time dependent gas distribution function along a cell interface, and updates the flow variables inside each control volume by integrating the flux function along the boundary of the control volume in both space and time. In order to validate the robustness and accuracy of the schemes, both methods are tested under a wide range of flow conditions: vortex propagation, Mach 3 step problem, and the cavity flow at Reynolds number 3200. Our study shows that both WENO-SW and WENO-GKS yield quantitatively similar results and agree with each other very well provided a sufficient grid resolution is used. With the reduction of mesh points, the WENO-GKS behaves to have less numerical dissipation and present more accurate solutions than those from the WENO-SW in all test cases. For the Navier-Stokes equations, since the WENO-GKS couples inviscid and viscous terms in a single flux evaluation, and the WENO-SW uses an operator splitting technique, it appears that the WENO-SW is more sensitive to the WENO reconstruction and boundary treatment. In terms of efficiency, the finite volume WENO-GKS is about 4 times slower than the finite difference WENO-SW in two dimensional simulations. The current study clearly shows that besides high-order reconstruction, an accurate gas evolution model or flux function in a high-order scheme is also important in the capturing of physical solutions. In a physical flow, the transport, stress deformation, heat conduction, and viscous heating are all coupled in a single gas evolution process. Therefore, it is preferred to develop such a scheme with multi-dimensionality, and unified treatment of inviscid and dissipative terms. A high-order scheme does prefer a high-order gas evolution model. Even with the rapid advances of high-order reconstruction techniques, the first-order dynamics of the Riemann solution becomes the bottleneck for the further development of high-order schemes. In order to avoid the weakness of the low order flux function, the development of high-order schemes relies heavily on the weak solution of the original governing equations for the update of additional degree of freedom, such as the non-conservative gradients of flow variables, which cannot be physically valid in discontinuous regions.

Hierarchical bases of arbitrary order for  $\mathcal{H}(div)$-conforming triangular and tetrahedral elements are constructed with the goal of improving the conditioning of the mass and stiffness matrices. For the basis with the triangular element, it is found numerically that the conditioning is acceptable up to the approximation of order four, and is better than a corresponding basis in the dissertation by Sabine Zaglmayr [High Order Finite Element Methods for Electromagnetic Field Computation, Johannes Kepler Universität, Linz, 2006]. The sparsity of the mass matrices from the newly constructed basis and from the one by Zaglmayr is similar for approximations up to order four. The stiffness matrix with the new basis is much sparser than that with the basis by Zaglmayr for approximations up to order four. For the tetrahedral element, it is identified numerically that the conditioning is acceptable only up to the approximation of order three. Compared with the newly constructed basis for the triangular element, the sparsity of the mass matrices from the basis for the tetrahedral element is relatively sparser.

Despite the efficiency of trajectory piecewise-linear (TPWL) model order reduction (MOR) for nonlinear circuits, it needs large amount of expansion points for large-scale nonlinear circuits. This will inevitably increase the model size as well as the simulation time of the resulting reduced macromodels. In this paper, subspace TPWL-MOR approach is developed for the model order reduction of nonlinear circuits. By breaking the high-dimensional state space into several subspaces with much lower dimensions, the subspace TPWL-MOR has very promising advantages of reducing the number of expansion points as well as increasing the effective region of the reduced-order model in the state space. As a result, the model size and the accuracy of the TWPL model can be greatly improved. The numerical results have shown dramatic reduction in the model size as well as the improvement in accuracy by using the subspace TPWL-MOR compared with the conventional TPWL-MOR approach.

A new set of boundary conditions has been derived by rigorous methods for the shallow water equations in a limited domain. The aim of this article is to present these boundary conditions and to report on numerical simulations which have been performed using these boundary conditions. The new boundary conditions which are mildly dissipative let the waves move freely inside and outside the domain. The problems considered include a one-dimensional shallow water system with two layers of fluids and a two-dimensional inviscid shallow water system in a rectangle.

A new approach to simulation of stationary flows by Direct Simulation Monte Carlo method is proposed. The idea is to specify an individual time step for each component of a gas mixture. The approach consists of modifications mainly to collision phase simulation and recommendations on choosing time step ratios. It allows lowering the demands on the computational resources for cases of disparate collision diameters of molecules and/or disparate molecular masses. These are cases important e.g., in vacuum deposition technologies. Few tests of the new approach are made. Finally, the usage of new approach is demonstrated on a problem of silver nanocluster diffusion in argon carrier gas under conditions of silver deposition experiments.

A new approach is presented for the boundary optimal control of the MHD equations in which the boundary control problem is transformed into an extended distributed control problem. This can be achieved by considering boundary controls in the form of lifting functions which extend from the boundary into the interior. The optimal solution is then sought by exploring all possible extended functions. This approach gives robustness to the boundary control algorithm which can be solved by standard distributed control techniques over the interior of the domain.

In this paper, we propose and analyze the interior penalty discontinuous Galerkin method for H(div)-elliptic problem. An optimal a priori error estimate in the energy norm is proved. In addition, a residual-based a posteriori error estimator is obtained. The estimator is proved to be both reliable and efficient in the energy norm. Some numerical testes are presented to demonstrate the effectiveness of our method.

Schwarz waveform relaxation (SWR) algorithm has been investigated deeply and widely for regular time dependent problems. But for time delay problems, complete analysis of the algorithm is rare. In this paper, by using the reaction diffusion equations with a constant discrete delay as the underlying model problem, we investigate the convergence behavior of the overlapping SWR algorithm with Robin transmission condition. The key point of using this transmission condition is to determine a free parameter as well as possible and it is shown that the best choice of the parameter is determined by the solution of a min-max problem, which is more complex than the one arising for regular problems without delay. We propose new notion to solve the min-max problem and obtain a quasi-optimized choice of the parameter, which is shown efficient to accelerate the convergence of the SWR algorithm. Numerical results are provided to validate the theoretical conclusions.

The "analogue gravity formalism", an interdisciplinary theoretical scheme developed in the past for studying several non relativistic classical and quantum systems through effective relativistic curved space-times, is here applied to largely deformable elastic bodies described by the nonlinear theory of solid mechanics. Assuming the simplest nonlinear constitutive relation for the elastic material given by a Kirchhoff-St Venant strain-energy density function, it is possible to write for the perturbations an effective space-time metric if the deformation is purely longitudinal and depends on one spatial coordinate only. Theoretical and numerical studies of the corresponding dynamics are performed in selected cases and physical implications of the results obtained are finally discussed.

In this paper, we study numerically quantized vortex dynamics and their interaction in the two-dimensional (2D) Ginzburg-Landau equation (GLE) with a dimensionless parameter ε>0 on bounded domains under either Dirichlet or homogeneous Neumann boundary condition. We begin with a review of the reduced dynamical laws for time evolution of quantized vortex centers in GLE and show how to solve these nonlinear ordinary differential equations numerically. Then we present efficient and accurate numerical methods for discretizing the GLE on either a rectangular or a disk domain under either Dirichlet or homogeneous Neumann boundary condition. Based on these efficient and accurate numerical methods for GLE and the reduced dynamical laws, we simulate quantized vortex interaction of GLE with different ε and under different initial setups including single vortex, vortex pair, vortex dipole and vortex lattice, compare them with those obtained from the corresponding reduced dynamical laws, and identify the cases where the reduced dynamical laws agree qualitatively and/or quantitatively as well as fail to agree with those from GLE on vortex interaction. Finally, we also obtain numerically different patterns of the steady states for quantized vortex lattices under the GLE dynamics on bounded domains.