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.

This paper examines the effect of spatial roughness on the dynamical behaviour of electrostatic microactuators. We develop a comprehensive physical model that comprises a nonlinear electrostatic actuation force aswell as a squeeze-film damping term to accurately simulate the dynamical behavior of a cantilever beam actuator. Spatial roughness is modeled as a nonstationary stochastic process whose parameters can be estimated from profilometric measurements. We propagate the stochastic model through the physical system and examine the resulting uncertainty in the dynamical behavior that manifests as a variation in the quality factor of the device. We identify two distinct, yet coupled, modes of uncertainty propagation in the system, that result from the roughness causing variation in the electrostatic actuation force and the damping pressure, respectively. By artificially turning off each of these modes of propagation in sequence, we demonstrate that the variation in the damping pressure has a greater effect on the damping ratio than that arising from the electrostatic force. Comparison with similar simulations performed using a simplified mass-spring-damper model show that the coupling between these two mechanisms can be captured only when the physical model includes the primary nonlinear interactions along with a proper treatment of spatial variations. We also highlight the difference between nonstationary and stationary covariance formulations by showing that the stationary model is unable to properly capture the full range of variation as compared to its nonstationary counterpart.

This paper presents a new approach to verify the accuracy of computational simulations. We develop mathematical theorems which can serve as robust a posteriori error estimation techniques to identify numerical pollution, check the performance of adaptive meshes, and verify numerical solutions. We demonstrate performance of this methodology on problems from flow thorough porous media. However, one can extend it to other models. We construct mathematical properties such that the solutions to Darcy and Darcy-Brinkman equations satisfy them. The mathematical properties include the total minimum mechanical power, minimum dissipation theorem, reciprocal relation, and maximum principle for the vorticity. All the developed theorems have firm mechanical bases and are independent of numerical methods. So, these can be utilized for solution verification of finite element, finite volume, finite difference, lattice Boltzmann methods and so forth. In particular, we show that, for a given set of boundary conditions, Darcy velocity has the minimum total mechanical power of all the kinematically admissible vector fields. We also show that a similar result holds for Darcy-Brinkman velocity. We then show for a conservative body force, the Darcy and Darcy-Brinkman velocities have the minimum total dissipation among their respective kinematically admissible vector fields. Using numerical examples, we show that the minimum dissipation and total mechanical power theorems can be utilized to identify pollution errors in numerical solutions. The solutions to Darcy and Darcy-Brinkman equations are shown to satisfy a reciprocal relation, which has the potential to identify errors in the numerical implementation of boundary conditions. It is also shown that the vorticity under both steady and transient Darcy-Brinkman equations satisfy maximum principles if the body force is conservative and the permeability is homogeneous and isotropic. A discussion on the nature of vorticity under steady and transient Darcy equations is also presented. Using several numerical examples, we will demonstrate the predictive capabilities of the proposed a posteriori techniques in assessing the accuracy of numerical solutions for a general class of problems, which could involve complex domains and general computational grids.

The paper addresses the construction of a non spurious mixed spectral finite element (FE) method to problems in the field of computational aeroacoustics. Based on a computational scheme for the conservation equations of linear acoustics, the extension towards convected wave propagation is investigated. In aeroacoustic applications, the mean flow effects can have a significant impact on the generated sound field even for smaller Mach numbers. For those convective terms, the initial spectral FE discretization leads to non-physical, spurious solutions. Therefore, a regularization procedure is proposed and qualitatively investigated by means of discrete eigenvalues analysis of the discrete operator in space. A study of convergence and an application of the proposed scheme to simulate the flow induced sound generation in the process of human phonation underlines stability and validity.

Fixed-point iterative sweeping methods were developed in the literature to efficiently solve static Hamilton-Jacobi equations. This class of methods utilizes the Gauss-Seidel iterations and alternating sweeping strategy to achieve fast convergence rate. They take advantage of the properties of hyperbolic partial differential equations (PDEs) and try to cover a family of characteristics of the corresponding Hamilton-Jacobi equation in a certain direction simultaneously in each sweeping order. Different from other fast sweeping methods, fixed-point iterative sweeping methods have the advantages such as that they have explicit forms and do not involve inverse operation of nonlinear local systems. In principle, it can be applied in solving very general equations using any monotone numerical fluxes and high order approximations easily. In this paper, based on the recently developed fifth order WENO schemes which improve the convergence of the classical WENO schemes by removing slight post-shock oscillations, we design fifth order fixed-point sweeping WENO methods for efficient computation of steady state solution of hyperbolic conservation laws. Especially, we show that although the methods do not have linear computational complexity, they converge to steady state solutions much faster than regular time-marching approach by stability improvement for high order schemes with a forward Euler time-marching.

We describe a relativistic semi-Lagrangian scheme for the numerical solution of the relativistic Vlasov-Maxwell system. The implementation strategy on a modern non-unified memory access (NUMA) architecture using the OpenMP framework is discussed. We demonstrated that close to perfect scaling can be obtained on modern many-core, multi-socket systems. Application of this code to the problem of relativistic generation of high-harmonic laser radiation is demonstrated. The results are compared to particle-in-cell (PIC) simulations, indicating in particular that for warm plasma the Vlasov simulation is superior. We discuss the impact of plasma temperature on the radiation spectrum and show that the efficiency of harmonic generation depends on the plasma temperature.

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 level set method is one of the most successful methods for the simulation of multi-phase flows. To keep the level set function close the signed distance function, the level set function is constantly reinitialized by solving a Hamilton-Jacobi type of equation during the simulation. When the fluid interface intersects with a solid wall, a moving contact line forms and the reinitialization of the level set function requires a boundary condition in certain regions on the wall. In this work, we propose to use the dynamic contact angle, which is extended from the contact line, as the boundary condition for the reinitialization of the level set function. The reinitialization equation and the equation for the normal extension of the dynamic contact angle form a coupled system and are solved simultaneously. The extension equation is solved on the wall and it provides the boundary condition for the reinitialization equation; the level set function provides the directions along which the contact angle is extended from the contact line. The coupled system is solved using the 3rd order TVD Runge-Kutta method and the Godunov scheme. The Godunov scheme automatically identifies the regions where the angle condition needs to be imposed. The numerical method is illustrated by examples in three dimensions.

A genuine finite volume method based on the lattice Boltzmann equation (LBE) for nearly incompressible flows is developed. The proposed finite volume lattice Boltzmann method (FV-LBM) is grid-transparent, i.e., it requires no knowledge of cell topology, thus it can be implemented on arbitrary unstructured meshes for effective and efficient treatment of complex geometries. Due to the linear advection term in the LBE, it is easy to construct multi-dimensional schemes. In addition, inviscid and viscous fluxes are computed in one step in the LBE, as opposed to in two separate steps for the traditional finite-volume discretization of the Navier-Stokes equations. Because of its conservation constraints, the collision term of the kinetic equation can be treated implicitly without linearization or any other approximation, thus the computational efficiency is enhanced. The collision with multiple-relaxation-time (MRT) model is used in the LBE. The developed FV-LBM is of second-order convergence. The proposed FV-LBM is validated with three test cases in two-dimensions: (a) the Poiseuille flow driven by a constant body force; (b) the Blasius boundary layer; and (c) the steady flow past a cylinder at the Reynolds numbers Re=10, 20, and 40. The results verify the designed accuracy and efficacy of the proposed FV-LBM.

This paper presents the extension of a well-established Immersed Boundary (IB)/cut-cell method, the LS-STAG method (Y. Cheny & O. Botella, J. Comput. Phys. Vol. 229, 1043-1076, 2010), to viscoelastic flow computations in complex geometries. We recall that for Newtonian flows, the LS-STAG method is based on the finite-volume method on staggered grids, where the IB boundary is represented by its level-set function. The discretization in the cut-cells is achieved by requiring that global conservation properties equations be satisfied at the discrete level, resulting in a stable and accurate method and, thanks to the level-set representation of the IB boundary, at low computational costs.

In the present work, we consider a general viscoelastic tensorial equation whose particular cases recover well-known constitutive laws such as the Oldroyd-B, White-Metzner and Giesekus models. Based on the LS-STAG discretization of the Newtonian stresses in the cut-cells, we have achieved a compatible velocity-pressure-stress discretization that prevents spurious oscillations of the stress tensor. Applications to popular benchmarks for viscoelastic fluids are presented: the four-to-one abrupt planar contraction flows with sharp and rounded re-entrant corners, for which experimental and numerical results are available. The results show that the LS-STAG method demonstrates an accuracy and robustness comparable to body-fitted methods.

The present work constitutes a fraction of a more extensive study that is devoted to numerical methods in acoustics. More precisely, we address here the interpolation process, which is more and more frequently used in Computational Acoustics–whether it is for enabling multi-stage hybrid calculations, or for easing the proper handling of complex configurations via advanced techniques such as Chimera grids or Immersed Boundary Conditions. In that regard, we focus on high-order interpolation schemes, so as to analyze their intrinsic features and to assess their effective accuracy. Taking advantage of specific insights that had been previously achieved by the present authors regarding standard high-order interpolation schemes (of centered nature), we here focus on their so-called spectral-like optimized counterparts (of both centered and noncentered nature). The latter spectral-like optimized schemes are analyzed thoroughly thanks to dedicated theoretical developments, which allow highlighting better what their strengths and weaknesses are. Among others, the various ways such interpolation schemes can degrade acoustic signals they are applied to are carefully investigated from a theoretical point-of-view. Besides that, specific criteria that could help in optimizing interpolation schemes better are provided, along with generic rules about how to minimize the signal degradation induced by existing interpolation schemes, in practice.

High fidelity modeling and simulation of moderately dense sprays at relatively low cost is still a major challenge for many applications. For that purpose, we introduce a new multi-fluid model based on a two-size moment formalism in sections, which are size intervals of discretization. It is derived from a Boltzmann type equation taking into account drag, evaporation and coalescence, which are representative of the complex terms that arise in multi-physics environments. The closure of the model comes from a reconstruction of the distribution. A piecewise affine reconstruction in size is thoroughly analyzed in terms of stability and accuracy, a key point for a high-fidelity and reliable description of the spray. Robust and accurate numerical methods are then developed, ensuring the realizability of the moments. The model and method are proven to describe the spray with a high accuracy in size and size-conditioned variables, resorting to a lower number of sections compared to one size moment methods. Moreover, robustness is ensured with efficient and tractable algorithms despite the numerous couplings and various algebra thanks to a tailored overall strategy. This strategy is successfully tested on a difficult 2D unsteady case, which proves the efficiency of the modeling and numerical choices.

The statistical error associated with sampling in the DSMC method can be categorized as type I and II, which are caused by the incorrect rejection and acceptance of the null hypothesis, respectively. In this study, robust global and local automatic steady state detection methods were developed based on an ingenious method based purely on the statistics and kinetics of particles. The key concept is built upon probabilistic automatic reset sampling (PARS) to minimize the type II error caused by incorrect acceptance of the samples that do not belong to the steady state. The global steady state method is based on a relative standard variation of collisional invariants, while the local steady state method is based on local variations in the distribution function of particles at each cell. In order to verify the capability of the new methods, two benchmark cases — the one-dimensional shear-driven Couette flow and the two-dimensional high speed flow past a vertical wall—were extensively investigated. Owing to the combined effects of the automatic detection and local reset sampling, the local steady state detection method yielded a substantial gain of 30-36% in computational cost for the problem studied. Moreover, the local reset feature outperformed the automatic detection feature in overall computational savings.

In the paper, we focus on atom diffusion behavior in Ni-based superalloys, which have important applications in the aero-industry. Specifically, the expressions of the key physical parameter – transition rate (jump rate) in the diffusion can be given from the diffusion theory in solids and the kinetic Monte Carlo (KMC) method, respectively. The transition rate controls the diffusion process and is directly related to the energy of vacancy formation and the energy of migration of atom from density functional theory (DFT). Moreover, from the KMC calculations, the diffusion coefficients for Ni and Al atoms in the γ phase (Ni matrix) and the γʹ phase (intermetallic compound Ni3Al) of the superalloy have been obtained. We propose a strategy of time stepping to deal with the multi-time scale issues. In addition, the influence of temperature and Al concentration on diffusion in dilute alloys is also reported.

In this paper, we present a discretization of the time-dependent Schrödinger equation based on a Magnus-Lanczos time integrator and high-order Gauss-Lobatto finite elements in space. A truncated Galerkin orthogonality is used to obtain duality-based a posteriori error estimates that address the temporal and the spatial error separately. Based on this theory, a space-time adaptive solver for the Schrödinger equation is devised. An efficient matrix-free implementation of the differential operator, suited for spectral elements, is used to enable computations for realistic configurations. We demonstrate the performance of the algorithm for the example of matter-field interaction.

The modified ghost fluid method (MGFM), due to its reasonable treatment for ghost fluid state, has been shown to be robust and efficient when applied to compressible multi-medium flows. Other feasible definitions of the ghost fluid state, however, have yet to be systematically presented. By analyzing all possible wave structures and relations for a multi-medium Riemann problem, we derive all the conditions to define the ghost fluid state. Under these conditions, the solution in the real fluid region can be obtained exactly, regardless of the wave pattern in the ghost fluid region. According to the analysis herein, a practical ghost fluid method (PGFM) is proposed to simulate compressible multi-medium flows. In contrast with the MGFM where three degrees of freedomat the interface are required to define the ghost fluid state, only one degree of freedomis required in this treatment. However, when these methods proved correct in theory are used in computations for the multi-medium Riemann problem, numerical errors at the material interface may be inevitable. We show that these errors are mainly induced by the single-medium numerical scheme in essence, rather than the ghost fluid method itself. Equipped with some density-correction techniques, the PGFM is found to be able to suppress these unphysical solutions dramatically.

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.

In this paper, a diffuse-interface immersed boundary method (IBM) is proposed to treat three different thermal boundary conditions (Dirichlet, Neumann, Robin) in thermal flow problems. The novel IBM is implemented combining with the lattice Boltzmann method (LBM). The present algorithm enforces the three types of thermal boundary conditions at the boundary points. Concretely speaking, the IBM for the Dirichlet boundary condition is implemented using an iterative method, and its main feature is to accurately satisfy the given temperature on the boundary. The Neumann and Robin boundary conditions are implemented in IBM by distributing the jump of the heat flux on the boundary to surrounding Eulerian points, and the jump is obtained by applying the jump interface conditions in the normal and tangential directions. A simple analysis of the computational accuracy of IBM is developed. The analysis indicates that the Taylor-Green vortices problem which was used in many previous studies is not an appropriate accuracy test example. The capacity of the present thermal immersed boundary method is validated using four numerical experiments: (1) Natural convection in a cavity with a circular cylinder in the center; (2) Flows over a heated cylinder; (3) Natural convection in a concentric horizontal cylindrical annulus; (4) Sedimentation of a single isothermal cold particle in a vertical channel. The numerical results show good agreements with the data in the previous literatures.

We extend the full wavefield modeling with forward scattering theory and Volterra Renormalization to a vertically varying two-parameter (velocity and density) acoustic medium. The forward scattering series, derived by applying Born-Neumann iterative procedure to the Lippmann-Schwinger equation (LSE), is a well known tool for modeling and imaging. However, it has limited convergence properties depending on the strength of contrast between the actual and reference medium or the angle of incidence of a plane wave component. Here, we introduce the Volterra renormalization technique to the LSE. The renormalized LSE and related Neumann series are absolutely convergent for any strength of perturbation and any incidence angle. The renormalized LSE can further be separated into two sub-Volterra type integral equations, which are then solved noniteratively. We apply the approach to velocity-only, density-only, and both velocity and density perturbations. We demonstrate that this Volterra Renormalization modeling is a promising and efficient method. In addition, it can also provide insight for developing a scattering theory-based direct inversion method.

We present an efficient and robust method for stress wave propagation problems (second order hyperbolic systems) having discontinuities directly in their second order form. Due to the numerical dispersion around discontinuities and lack of the inherent dissipation in hyperbolic systems, proper simulation of such problems are challenging. The proposed idea is to denoise spurious oscillations by a post-processing stage from solutions obtained from higher-order grid-based methods (e.g., high-order collocation or finite-difference schemes). The denoising is done so that the solutions remain higher-order (here, second order) around discontinuities and are still free from spurious oscillations. For this purpose, improved Tikhonov regularization approach is advised. This means to let data themselves select proper denoised solutions (since there is no pre-assumptions about regularized results). The improved approach can directly be done on uniform or non-uniform sampled data in a way that the regularized results maintenance continuous derivatives up to some desired order. It is shown how to improve the smoothing method so that it remains conservative and has local estimating feature. To confirm effectiveness of the proposed approach, finally, some one and two dimensional examples will be provided. It will be shown how both the numerical (artificial) dispersion and dissipation can be controlled around discontinuous solutions and stochastic-like results.