Extended hydrodynamic models for carrier transport are derived from the semiconductor Boltzmann equation with relaxation time approximation of the scattering term, by using the globally hyperbolic moment method and the moment-dependent relaxation time. Incorporating the microscopic relaxation time and the applied voltage bias, a formula is proposed to determine the relaxation time for each moment equation, which sets different relaxation rates for different moments such that higher moments damp faster. The resulting models would give more satisfactory results of macroscopic quantities of interest with a high-order convergence to those of the underlying Boltzmann equation as the involved moments increase, in comparison to the corresponding moment models using a single relaxation time. In order to simulate the steady states efficiently, a multigrid solver is developed for the derived moment models. Numerical simulations of an n +-n-n + silicon diode are carried out to demonstrate the validation of the presented moment models, and the robustness and efficiency of the designed multigrid solver.

Weighted interior penalty discontinuous Galerkin method is developed to solve the two-dimensional non-equilibrium radiation diffusion equation on unstructured mesh. There are three weights including the arithmetic, the harmonic, and the geometric weight in the weighted discontinuous Galerkin scheme. For the time discretization, we treat the nonlinear diffusion coefficients explicitly, and apply the semi-implicit integration factor method to the nonlinear ordinary differential equations arising from discontinuous Galerkin spatial discretization. The semi-implicit integration factor method can not only avoid severe timestep limits, but also takes advantage of the local property of DG methods by which small sized nonlinear algebraic systems are solved element by element with the exact Newton iteration method. Numerical results are presented to demonstrate the validity of discontinuous Galerkin method for high nonlinear and tightly coupled radiation diffusion equation.

Numerical methods based on gyrocenter gauge kinetic theory are suitable for first principle simulations of high frequency waves in magnetized plasmas. The δf gyrocenter gauge PIC simulation for linear rf wave has been previously realized. In this paper we further develop a full-f nonlinear PIC algorithm appropriate for the nonlinear physics of high frequency waves in magnetized plasmas. Numerical cases of linear rf waves are calculated as a benchmark for the nonlinear GyroGauge code, meanwhile nonlinear rf-wave phenomena are studied. The technique and advantage of the reduction of the numerical noise in this full-f gyrocenter gauge PIC algorithm are also discussed.

An entropy stable fully discrete shock capturing space-time Discontinuous Galerkin (DG) method was proposed in a recent paper to approximate hyperbolic systems of conservation laws. This numerical scheme involves the solution of a very large nonlinear system of algebraic equations, by a Newton-Krylov method, at every time step. In this paper, we design efficient preconditioners for the large, non-symmetric linear system, that needs to be solved at every Newton step. Two sets of preconditioners, one of the block Jacobi and another of the block Gauss-Seidel type are designed. Fourier analysis of the preconditioners reveals their robustness and a large number of numerical experiments are presented to illustrate the gain in efficiency that results from preconditioning. The resulting method is employed to compute approximate solutions of the compressible Euler equations, even for very high CFL numbers.

We develop a continuum hydrodynamic model for two-phase immiscible flows that involve electroosmotic effect in an electrolyte and moving contact line at solid surfaces. The model is derived through a variational approach based on the On-sager principle of minimum energy dissipation. This approach was first presented in the derivation of a continuum hydrodynamic model for moving contact line in neutral two-phase immiscible flows (Qian, Wang, and Sheng, J. Fluid Mech. 564, 333-360 (2006)). Physically, the electroosmotic effect can be formulated by the Onsager principle as well in the linear response regime. Therefore, the same variational approach is applied here to the derivation of the continuum hydrodynamic model for charged two-phase immiscible flows where one fluid component is an electrolyte exhibiting electroosmotic effect on a charged surface. A phase field is employed to model the diffuse interface between two immiscible fluid components, one being the electrolyte and the other a nonconductive fluid, both allowed to slip at solid surfaces. Our model consists of the incompressible Navier-Stokes equation for momentum transport, the Nernst-Planck equation for ion transport, the Cahn-Hilliard phase-field equation for interface motion, and the Poisson equation for electric potential, along with all the necessary boundary conditions. In particular, all the dynamic boundary conditions at solid surfaces, including the generalized Navier boundary condition for slip, are derived together with the equations of motion in the bulk region. Numerical examples in two-dimensional space, which involve overlapped electric double layer fields, have been presented to demonstrate the validity and applicability of the model, and a few salient features of the two-phase immiscible electroosmotic flows at solid surface. The wall slip in the vicinity ofmoving contact line and the Smoluchowski slip in the electric double layer are both investigated.

In order to study the local refinement issue of the horizontal resolution for a global model with Spherical Centroidal Voronoi Tessellations (SCVTs), the SCVTs are set to 10242 cells and 40962 cells respectively using the density function. The ratio between the grid resolutions in the high and low resolution regions (hereafter RHL) is set to 1:2, 1:3 and 1:4 for 10242 cells and 40962 cells, and the width of the grid transition zone (for simplicity, WTZ) is set to 18° and 9° to investigate their impacts on the model simulation. The ideal test cases, i.e. the cosine bell and global steady-state nonlinear zonal geostrophic flow, are carried out with the above settings. Simulation results showthat the larger the RHL is, the larger the resulting error is. It is obvious that the 1:4 ratio gives rise to much larger errors than the 1:2 or 1:3 ratio; the errors resulting from the WTZ is much smaller than that from the RHL. No significant wave distortion or reflected waves are found when the fluctuation passes through the refinement region, and the error is significantly small in the refinement region. Therefore,when designing a local refinement scheme in the global model with SCVT, the RHL should be less than 1:4, i.e., the error is acceptable when the RHL is 1:2 or 1:3.

In this paper, we will develop a fast iterative solver for the system of linear equations arising from the local discontinuous Galerkin (LDG) spatial discretization and additive Runge-Kutta (ARK) time marching method for the KdV type equations. Being implicit in time, the severe time step , with the k-th order of the partial differential equations (PDEs)) restriction for explicit methods will be removed. The equations at the implicit time level are linear and we demonstrate an efficient, practical multigrid (MG) method for solving the equations. In particular, we numerically show the optimal or sub-optimal complexity of the MG solver and a two-level local mode analysis is used to analyze the convergence behavior of the MG method. Numerical results for one-dimensional, two-dimensional and three-dimensional cases are given to illustrate the efficiency and capability of the LDG method coupled with the multigrid method for solving the KdV type equations.

A high-order finite difference scheme has been developed to approximate the spatial derivative terms present in the unsteady Poisson-Nernst-Planck (PNP) equations and incompressible Navier-Stokes (NS) equations. Near the wall the sharp solution profiles are resolved by using the combined compact difference (CCD) scheme developed in five-point stencil. This CCD scheme has a sixth-order accuracy for the second-order derivative terms while a seventh-order accuracy for the first-order derivative terms. PNP-NS equations have been also transformed to the curvilinear coordinate system to study the effects of channel shapes on the development of electroos-motic flow. In this study, the developed scheme has been analyzed rigorously through the modified equation analysis. In addition, the developed method has been computationally verified through four problems which are amenable to their own exact solutions. The electroosmotic flow details in planar and wavy channels have been explored with the emphasis on the formation of Coulomb force. Significance of different forces resulting from the pressure gradient, diffusion and Coulomb origins on the convective electroosmotic flow motion is also investigated in detail.

Removing geometric details from the computational domain can significantly reduce the complexity of downstream task of meshing and simulation computation, and increase their stability. Proper estimation of the sensitivity analysis error induced by removing such domain details, called defeaturing errors, can ensure that the sensitivity analysis fidelity can still be met after simplification. In this paper, estimation of impacts of removing arbitrarily constrained domain details to the analysis of incompressible fluid flows is studied with applications to fast analysis of incompressible fluid flows in complex environments. The derived error estimator is applicable to geometric details constrained by either Dirichlet or Neumann boundary conditions, and has no special requirements on the outer boundary conditions. Extensive numerical examples were presented to demonstrate the effectiveness and efficiency of the proposed error estimator.

Fresh water is one of the most significant resources for human activities and survival, and irrigation is among the most important uses of water. The sustainibility and performance of irrigation canals can be greatly affected by sediment transport and deposition. In our previous works, we proposed a Lattice Boltzmann model for simulating a free surface flow in an irrigation canal, as an alternative to more traditional models mainly based on shallow water equations. Here we introduce the sedimentation phenomenon into our model by adding a new algorithm, based on the earlier work by B. Chopard, A. Dupuis and A. Masselot [9,11,12,27]. Transport, erosion, deposition and toppling of sediments are taken into account and enable the global sedimentation algorithm to simulate different transport modes such as bed load and suspended load. In the present work, we study both the behaviour of a sediment deposit located at an underflow submerged gate (depending on the gate opening and the flow discharge) and the influence of the presence of such a deposit on the flow. Both numerical and experimental validations have been performed. The experiments were realized on the micro-canal of the LCIS laboratory at Valence, France. The comparisons between simulations and experiments give good qualitative agreement.

Defects arise when nematic liquid crystals are under topological constraints at the boundary. Recently the study of defects has drawn a lot of attention because of the growing theoretical and practical significance. In this paper, we investigate the relationship between two-dimensional defects and three-dimensional defects within nematic liquid crystals confined in a shell. A highly accurate spectral method is used to solve the Landau-de Gennes model to get the detailed static structures of defects. Interestingly, the solution is radial-invariant when the thickness of the shell is sufficiently small. As the shell thickness increases, the solution undergoes symmetry break to reconfigure the disclination lines. We study this three-dimensional reconfiguration of disclination lines in detail under different boundary conditions. In particular, we find that the temperature plays an important role in deciding whether the transition between two-dimensional defects and three-dimensional defects is continuous or discontinuous for the shell with planar anchoring condition on both inner and outer surfaces. We also discuss the characterization of defects in two- and three-dimensional spaces within the tensor model.

Using the incompressible isotropic turbulent fields obtained from direct numerical simulation and large-eddy simulation, we studied the statistics of oscillation structures based on local zero-crossings and their relation with inertial-range intermittency for transverse velocity and passive scalar. Our results show that for both the velocity and passive scalar, the local oscillation structures are statistically scale-invariant at high Reynolds number, and the inertial-range intermittency of the overall flow region is determined by the most intermittent structures characterized by one local zero-crossing. Local flow patterns conditioned on the oscillation structures are characterized by the joint probability density function of the invariants of the filtered velocity gradient tensor at inertial range. We demonstrate that the most intermittent regions for longitudinal velocity tend to lay at the saddle area, while those for the transverse velocity tend to locate at the vortex-dominated area. The connection between the ramp-cliff structures in passive scalar field and the corresponding saddle regions in the velocity field is also verified by the approach of oscillation structure classification.

In this work, two approaches, based on the certified Reduced Basis method, have been developed for simulating the movement of nuclear reactor control rods, in time-dependent non-coercive settings featuring a 3D geometrical framework. In particular, in a first approach, a piece-wise affine transformation based on subdomains division has been implemented for modelling the movement of one control rod. In the second approach, a “staircase” strategy has been adopted for simulating the movement of all the three rods featured by the nuclear reactor chosen as case study. The neutron kinetics has been modelled according to the so-called multi-group neutron diffusion, which, in the present case, is a set of ten coupled parametrized parabolic equations (two energy groups for the neutron flux, and eight for the precursors). Both the reduced order models, developed according to the two approaches, provided a very good accuracy compared with high-fidelity results, assumed as “truth” solutions. At the same time, the computational speed-up in the Online phase, with respect to the fine “truth” finite element discretization, achievable by both the proposed approaches is at least of three orders of magnitude, allowing a real-time simulation of the rod movement and control.

The design optimization and analysis of charged particle beam systems employing intense beams requires a robust and accurate Poisson solver. This paper presents a new type of Poisson solver which allows the effects of space charge to be elegantly included into the system dynamics. This is done by casting the charge distribution function into a series of basis functions, which are then integrated with an appropriate Green's function to find a Taylor series of the potential at a given point within the desired distribution region. In order to avoid singularities, a Duffy transformation is applied, which allows singularity-free integration and maximized convergence region when performed with the help of Differential Algebraic methods. The method is shown to perform well on the examples studied. Practical implementation choices and some of their limitations are also explored.

Nonnegative directional splittings of anisotropic diffusion operators in the divergence form are investigated. Conditions are established for nonnegative directional splittings to hold in a neighborhood of an arbitrary interior point. The result is used to construct monotone finite difference schemes for the boundary value problem of anisotropic diffusion operators. It is shown that such a monotone scheme can be constructed if the underlying diffusion matrix is continuous on the closure of the physical domain and symmetric and uniformly positive definite on the domain, the mesh spacing is sufficiently small, and the size of finite difference stencil is sufficiently large. An upper bound for the stencil size is obtained, which is determined completely by the diffusion matrix. Loosely speaking, the more anisotropic the diffusion matrix is, the larger stencil is required. An exception is the situation with a strictly diagonally dominant diffusion matrix where a three-by-three stencil is sufficient for the construction of a monotone finite difference scheme. Numerical examples are presented to illustrate the theoretical findings.

In this work we discuss the numerical discretization of the time-dependent Maxwell's equations using a fully explicit leap-frog type discontinuous Galerkin method. We present a sufficient condition for the stability and error estimates, for cases of typical boundary conditions, either perfect electric, perfect magnetic or first order Silver-Müller. The bounds of the stability region point out the influence of not only the mesh size but also the dependence on the choice of the numerical flux and the degree of the polynomials used in the construction of the finite element space, making possible to balance accuracy and computational efficiency. In the model we consider heterogeneous anisotropic permittivity tensors which arise naturally in many applications of interest. Numerical results supporting the analysis are provided.

We present a high-order discontinuous Galerkin (DG) method for the time domain Maxwell's equations in three-dimensional heterogeneous media. New hierarchical orthonormal basis functions on unstructured tetrahedral meshes are used for spatial discretization while Runge-Kutta methods for time discretization. A uniaxial perfectly matched layer (UPML) is employed to terminate the computational domain. Exponential convergence with respect to the order of the basis functions is observed and large parallel speedup is obtained for a plane-wave scattering model. The rapid decay of the out-going wave in the UPML is shown in a dipole radiation simulation. Moreover, the low frequency electromagnetic fields excited by a horizontal electric dipole (HED) and a vertical magnetic dipole (VMD) over a layered conductive half-space and a high frequency ground penetrating radar (GPR) detection for an underground structure are investigated, showing the high accuracy and broadband simulation capability of the proposed method.

We consider multi-physics computations where the Navier-Stokes equations of compressible fluid flow on some parts of the computational domain are coupled to the equations of elasticity on other parts of the computational domain. The different subdomains are separated by well-defined interfaces. We consider time accurate computations resolving all time scales. For such computations, explicit time stepping is very efficient. We address the issue of discrete interface conditions between the two domains of different physics that do not lead to instability, or to a significant reduction of the stable time step size. Finding such interface conditions is non-trivial.

We discretize the problem with high order centered difference approximations with summation by parts boundary closure. We derive L2 stable interface conditions for the linearized one dimensional discretized problem. Furthermore, we generalize the interface conditions to the full non-linear equations and numerically demonstrate their stable and accurate performance on a simple model problem. The energy stable interface conditions derived here through symmetrization of the equations contain the interface conditions derived through normal mode analysis by Banks and Sjögreen in [8] as a special case.

Numerical oscillation of the total energy can be observed when the Kohn- Sham equation is solved by real-space methods to simulate the translational move of an electronic system. Effectively remove or reduce the unphysical oscillation is crucial not only for the optimization of the geometry of the electronic structure, but also for the study of molecular dynamics. In this paper, we study such unphysical oscillation based on the numerical framework in [G. Bao, G. H. Hu, and D. Liu, An h-adaptive finite element solver for the calculations of the electronic structures, Journal of Computational Physics, Volume 231, Issue 14, Pages 4967–4979, 2012], and deliver some numerical methods to constrain such unphysical effect for both pseudopotential and all-electron calculations, including a stabilized cubature strategy for Hamiltonian operator, and an a posteriori error estimator of the finite element methods for Kohn-Sham equation. The numerical results demonstrate the effectiveness of our method on restraining unphysical oscillation of the total energies.

Nonlinear filter problems arise in many applications such as communications and signal processing. Commonly used numerical simulation methods include Kalman filter method, particle filter method, etc. In this paper a novel numerical algorithm is constructed based on samples of the current state obtained by solving the state equation implicitly. Numerical experiments demonstrate that our algorithm is more accurate than the Kalman filter and more stable than the particle filter.