Determining the drag of a flowover a rough surface is a guiding example for the need to take geometric micro-scale effects into account when computing a macroscale quantity. A well-known strategy to avoid a prohibitively expensive numerical resolution of micro-scale structures is to capture the micro-scale effects through some effective boundary conditions posed for a problem on a (virtually) smooth domain. The central objective of this paper is to develop a numerical scheme for accurately capturing the micro-scale effects at essentially the cost of twice solving a problem on a (piecewise) smooth domain at affordable resolution. Here and throughout the paper “smooth” means the absence of any micro-scale roughness. Our derivation is based on a “conceptual recipe” formulated first in a simplified setting of boundary value problems under the assumption of sufficient local regularity to permit asymptotic expansions in terms of the micro-scale parameter.

The proposed multiscale model relies then on an upscaling strategy similar in spirit to previous works by Achdou et al. [1], Jäger and Mikelic [29, 31], Friedmann et al. [24, 25], for incompressible fluids. Extensions to compressible fluids, although with several noteworthy distinctions regarding e.g. the “micro-scale size” relative to boundary layer thickness or the systematic treatment of different boundary conditions, are discussed in Deolmi et al. [16,17]. For proof of concept the general strategy is applied to the compressible Navier-Stokes equations to investigate steady, laminar, subsonic flow over a flat plate with partially embedded isotropic and anisotropic periodic roughness imposing adiabatic and isothermal wall conditions, respectively. The results are compared with high resolution direct simulations on a fully resolved rough domain.

The differential capacitance of electric double-layer capacitors is studied by developing a generalized model of the self-consistent Gaussian field theory. This model includes many-body effects of particles near the interface such as ionic sizes, the order of water alignment and electrostatic correlations, and thus can present more accurate predictions of the electric double-layer structure and hence the capacitance than traditional continuum theories. Analytical simplification of the model and efficient numerical method are introduced, in particular, the approximation of the self-Green's function which describes the self energy of a mobile ion. We show that, when the applied voltage on interfaces is small the dielectric effect of the electrode materials plays an important role. For large voltage, this effect is screened, but the dielectric saturation due to the alignment of the nearby water is shown to be essential. For 2:1 electrolytes, abnormal enhancement on the capacitance due to the dielectric electrode is observed, which is due to the interplay of the image charge effect and Born solvation energy in the self energy of ions.

This paper describes an application of the recently developed sparse scheme of the method of fundamental solutions (MFS) for the simulation of three-dimensional modified Helmholtz problems. The solution to the given problems is approximated by a two-step strategy which consists of evaluating the particular solution and the homogeneous solution. The homogeneous solution is approximated by the traditional MFS. The original dense system of the MFS formulation is condensed into a sparse system based on the exponential decay of the fundamental solutions. Hence, the homogeneous solution can be efficiently obtained. The method of particular solutions with polyharmonic spline radial basis functions and the localized method of approximate particular solutions in combination with the Gaussian radial basis function are employed to approximate the particular solution. Three numerical examples including a near singular problem are presented to show the simplicity and effectiveness of this approach.

In the present contribution we evaluate the heat flux prediction capabilities of second-order accurate Residual Distribution (RD) methods in the context of atmospheric (re-)entry problems around blunt bodies. Our departing point is the computation of subsonic air flows (with air modeled either as an inert ideal gas or as chemically reacting and possibly out of thermal equilibrium gas mixture) around probe-like geometries, as those typically employed into high enthalpy wind tunnels. We confirm the agreement between the solutions obtained with the RD method and the solutions computed with other Finite Volume (FV) based codes.

However, a straightforward application of the same numerical technique to hypersonic cases involving strong shocks exhibits severe deficiencies even on a geometry as simple as a 2D cylinder. In an attempt to mitigate this problem, we derive new variants of RD schemes. A comparison of these alternative strategies against established ones allows us to derive a diagnose for the shortcomings observed in the traditional RD schemes.

We couple different flow models, i.e. a finite element solver for the Navier-Stokes equations and a Lattice Boltzmann automaton, using the framework Peano as a common base. The new coupling strategy between the meso- and macroscopic solver is presented and validated in a 2D channel flow scenario. The results are in good agreement with theory and results obtained in similar works by Latt et al. In addition, the test scenarios show an improved stability of the coupled method compared to pure Lattice Boltzmann simulations.

Orbital-free density functional theory (OFDFT) is a quantum mechanical method in which the energy of a material depends only on the electron density and ionic positions. We examine some popular algorithms for optimizing the electron density distribution in OFDFT, explaining their suitability, benchmarking their performance, and suggesting some improvements. We start by describing the constrained optimization problem that encompasses electron density optimization. Next, we discuss the line search (including Wolfe conditions) and the nonlinear conjugate gradient and truncated Newton algorithms, as implemented in our open source OFDFT code. We finally focus on preconditioners derived from OFDFT energy functionals. Newly-derived preconditioners are successful for simulation cells of all sizes without regions of low electron-density and for small simulation cells with such regions.

Coupling the immersed boundary (IB) method and the lattice Boltzmann (LB) method might be a promising approach to simulate fluid-structure interaction (FSI) problems with flexible structures and complex boundaries, because the former is a general simulation method for FSIs in biological systems, the latter is an efficient scheme for fluid flow simulations, and both of them work on regular Cartesian grids. In this paper an IB-LB coupling scheme is proposed and its feasibility is verified. The scheme is suitable for FSI problems concerning rapid flexible boundary motion and a large pressure gradient across the boundary. We first analyze the respective concepts, formulae and advantages of the IB and LB methods, and then explain the coupling strategy and detailed implementation procedures. To verify the effectiveness and accuracy, FSI problems arising from the relaxation of a distorted balloon immersed in a viscous fluid, an unsteady wake flow caused by an impulsively started circular cylinder at Reynolds number 9500, and an unsteady vortex shedding flow past a suddenly started rotating circular cylinder at Reynolds number 1000 are simulated. The first example is a benchmark case for flexible boundary FSI with a large pressure gradient across the boundary, the second is a fixed complex boundary problem, and the third is a typical moving boundary example. The results are in good agreement with the analytical and existing numerical data. It is shown that the proposed scheme is capable of modeling flexible boundary and complex boundary problems at a second-order spatial convergence; the volume leakage defect of the conventional IB method has been remedied by using a new method of introducing the unsteady and non-uniform external force; and the LB method makes the IB method simulation simpler and more efficient.

Extreme events play a crucial role in fluid turbulence. Inspired by methods from field theory, these extreme events, their evolution and probability can be computed with help of the instanton formalism as minimizers of a suitable action functional. Due to the high number of degrees of freedom in multi-dimensional fluid flows, traditional global minimization techniques quickly become prohibitive in their memory requirements. We outline a novel method for finding the minimizing trajectory in a wide class of problems that typically occurs in turbulence setups, where the underlying dynamical system is a non-gradient, non-linear partial differential equation, and the forcing is restricted to a limited length scale. We demonstrate the efficiency of the algorithm in terms of performance and memory by computing high resolution instanton field configurations corresponding to viscous shocks for 1D and 2D compressible flows.

In this paper, we propose a strong stability-preserving predictor-corrector (SSPC) method based on an implicit Runge-Kutta method to solve the acoustic- and elastic-wave equations. We first transform the wave equations into a system of ordinary differential equations (ODEs) and apply the local extrapolation method to discretize the spatial high-order derivatives, resulting in a system of semi-discrete ODEs. Then we use the SSPC method based on an implicit Runge-Kutta method to solve the semi-discrete ODEs and introduce a weighting parameter into the SSPC method. On top of such a structure, we develop a robust numerical algorithm to effectively suppress the numerical dispersion, which is usually caused by the discretization of wave equations when coarse grids are used or geological models have large velocity contrasts between adjacent layers. Meanwhile, we investigate the performance of the SSPC method including numerical errors and convergence rate, numerical dispersion, and stability criteria with different choices of the weighting parameter to solve 1-D and 2-D acoustic- and elastic-wave equations. When the SSPC is applied to seismic simulations, the computational efficiency is also investigated by comparing the SSPC, the fourth-order Lax-Wendroff correction (LWC) method, and the staggered-grid (SG) finite difference method. Comparisons of synthetic waveforms computed by the SSPC and analytic solutions for acoustic and elastic models are given to illustrate the accuracy and the validity of the SSPC method. Furthermore, several numerical experiments are conducted for the geological models including a 2-D homogeneous transversely isotropic (TI) medium, a two-layer elastic model, and the 2-D SEG/EAGE salt model. The results show that the SSPC can be used as a practical tool for large-scale seismic simulation because of its effectiveness in suppressing numerical dispersion even in the situations such as coarse grids, strong interfaces, or high frequencies.

For 2D elastic-plastic flows with the hypo-elastic constitutive model and von Mises’ yielding condition, the non-conservative character of the hypo-elastic constitutive model and the von Mises’ yielding condition make the construction of the solution to the Riemann problem a challenging task. In this paper, we first analyze the wave structure of the Riemann problem and develop accordingly a Four-Rarefaction wave approximate Riemann Solver with Elastic waves (FRRSE). In the construction of FRRSE one needs to use an iterative method. A direct iteration procedure for four variables is complex and computationally expensive. In order to simplify the solution procedure we develop an iteration based on two nested iterations upon two variables, and our iteration method is simple in implementation and efficient. Based on FRRSE as a building block, we propose a 2nd-order cell-centered Lagrangian numerical scheme. Numerical results with smooth solutions show that the scheme is of second-order accuracy. Moreover, a number of numerical experiments with shock and rarefaction waves demonstrate the scheme is essentially non-oscillatory and appears to be convergent. For shock waves the present scheme has comparable accuracy to that of the scheme developed by Maire et al., while it is more accurate in resolving rarefaction waves.

Currently, there exists a lack of confidence in the computational simulation of multiple body high-speed air delivered systems. Of particular interest is the ability to accurately predict the dispersion pattern of these systems under various deployment configurations. Classical engineering-level methods may not be able to predict these patterns with adequate confidence due primarily to accuracy errors attributable to reduced order modeling. In the current work, a new collision modeling capability has been developed to enable multiple-body proximate-flight simulation in the Loci/CHEM framework. This approach maintains high-fidelity aerodynamics and incorporates six degrees of freedom modeling with collision response, and is well-suited for simulation of a large number of projectiles. The proposed simulation system is intended to capture the strong interaction phase early in the projectile deployment, with subsequent transfer of projectile positions and flight states to the more economical engineering-level methods. Collisions between rigid bodies are modeled using an impulse-based approach with either an iterative propagation method or a simultaneous method. The latter is shown to be more accurate and robust for cases involving multiple simultaneous collisions as it eliminates the need to sort and resolve the collisions sequentially. The implementation of both the collision detection methodology and impact mechanics are described in detail with validation studies to demonstrate the efficiency and accuracy of the developed technologies. The studies chronologically detail the findings for simulating simple impacts and collisions between multiple bodies with aerodynamic interference effects.

This work deals with the numerical resolution of the M1-Maxwell system in the quasi-neutral regime. In this regime the stiffness of the stability constraints of classical schemes causes huge calculation times. That is why we introduce a new stable numerical scheme consistent with the transitional and limit models. Such schemes are called Asymptotic-Preserving (AP) schemes in literature. This new scheme is able to handle the quasi-neutrality limit regime without any restrictions on time and space steps. This approach can be easily applied to angular moment models by using a moments extraction. Finally, two physically relevant numerical test cases are presented for the Asymptotic-Preserving scheme in different regimes. The first one corresponds to a regime where electromagnetic effects are predominant. The second one on the contrary shows the efficiency of the Asymptotic-Preserving scheme in the quasi-neutral regime. In the latter case the illustrative simulations are compared with kinetic and hydrodynamic numerical results.

This paper presents the implementation, validation and application of TCE (total collision energy) model for simulating hypersonic reactive flows in a parallel direct simulation Monte Carlo code, named PDSC++, using an unstructured grid. A series of benchmarking test cases, which include reproduction of theoretical rate constants in a single cell, 2D hypersonic flow past a cylinder and 2D-axisymmetric hypersonic flow past a sphere, were performed to validate the implementation. Finally, detailed aerothermodynamics of the flown reentry Apollo 6 Command Module at 105 km is simulated to demonstrate the powerful capability of the PDSC++ in treating realistic hypersonic reactive flow at high altitude.

The rotational incremental pressure-correction (RIPC) scheme, described in Timmermans et al. [Int. J. Numer. Methods. Fluids., 22 (1996)] and Shen et al. [Math. Comput., 73 (2003)] for non-rotational Navier-Stokes equations, is extended to rotating incompressible flows. The method is implemented in the context of a pseudo Fourier-spectral code and applied to several rotating laminar and turbulent flows. The performance of the scheme and the computational results are compared to the so-called diagonalization method (DM) developed by Morinishi et al. [Int. J. Heat. Fluid. Flow., 22 (2001)]. The RIPC predictions are in excellent agreement with the DM predictions, while being simpler to implement and computationally more efficient. The RIPC scheme is not in anyway limited to implementation in a pseudo-spectral code or periodic boundary conditions, and can be used in complex geometries and with other suitable boundary conditions.

The unified lattice Boltzmann model is extended to the quadtree grids for simulation of fluid flow through porous media. The unified lattice Boltzmann model is capable of simulating flow in porous media at various scales or in systems where multiple length scales coexist. The quadtree grid is able to provide a high-resolution approximation to complex geometries, with great flexibility to control local grid density. The combination of the unified lattice Boltzmann model and the quadtree grids results in an efficient numerical model for calculating permeability of multi-scale porous media. The model is used for permeability calculation for three systems, including a fractured system used in a previous study, a Voronoi tessellation system, and a computationally-generated pore structure of fractured shale. The results are compared with those obtained using the conventional lattice Boltzmann model or the unified lattice Boltzmann model on rectangular or uniform square grid. It is shown that the proposed model is an accurate and efficient tool for flow simulation in multi-scale porous media. In addition, for the fractured shale, the contribution of flow in matrix and fractures to the overall permeability of the fractured shale is studied systematically.

The dynamics of the Liesegang type pattern formation is investigated in a centrally symmetric two-dimensional setup. According to the observations in real experiments, the qualitative change of the dynamics is exhibited for slightly different initial conditions. Two kinds of chemical mechanisms are studied; in both cases the pattern formation is described using a phase separation model including the Cahn-Hilliard equations. For the numerical simulations we make use of an adaptive grid PDE method, which successfully deals with the computationally critical cases such as steep gradients in the concentration distribution and investigation of long time behavior. The numerical simulations show a good agreement with the real experiments.

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 depends 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.

Transient diffusion equations arise in many branches of engineering and applied sciences (e.g., heat transfer and mass transfer), and are parabolic partial differential equations. It is well-known that these equations satisfy important mathematical properties like maximum principles and the non-negative constraint, which have implications in mathematical modeling. However, existing numerical formulations for these types of equations do not, in general, satisfy maximum principles and the non-negative constraint. In this paper, we present a methodology for enforcing maximum principles and the non-negative constraint for transient anisotropic diffusion equation. The proposed methodology is based on the method of horizontal lines in which the time is discretized first. This results in solving steady anisotropic diffusion equation with decay equation at every discrete time-level. We also present other plausible temporal discretizations, and illustrate their shortcomings in meeting maximum principles and the non-negative constraint. The proposed methodology can handle general computational grids with no additional restrictions on the time-step. We illustrate the performance and accuracy of the proposed methodology using representative numerical examples. We also perform a numerical convergence analysis of the proposed methodology. For comparison, we also present the results from the standard single-field semi-discrete formulation and the results from a popular software package, which all will violate maximum principles and the non-negative constraint.

A finite difference scheme with ghost cell technique is used to study viscous fluid sloshing in 2D and 3D tanks with internal structures. The Navier-Stokes equations in a moving coordinate system are derived and they are mapped onto a time-independent and stretched domain. The staggered grid is used and the revised SIMPLEC iteration algorithm is performed. The developed numerical model is rigorously validated by extensive comparisons with reported analytical, numerical and experimental results. The present numerical results were also validated through an experiment setup with a tank excited by an inclined horizontal excitation or a tank mounted by a vertical baffle. The method is then applied to a number of problems including sloshing fluid in a 2D tank with a bottom-mounted baffle and in a 3D tank with a vertical plate. The phenomena of diagonal sloshing waves affected by a vertical plate are investigated in detail in this work. The effects of internal structures on the resonant frequency of a tank with liquid are discussed and the present developed numerical method can successfully analyze the sloshing phenomenon in 2D or 3D tanks with internal structures.

The previously developed LB-DF/FD method derived from the lattice Boltzmann method and Direct Forcing/Fictitious Domain method is extended to deal with 3D particle’s Brownian motion. In the model the thermal fluctuations are introduced as random forces and torques acting on the Brownian particle. The hydrodynamic interaction is introduced by directly resolving the fluid motions. A sphere fluctuating in a cubic box with the periodic boundary is considered to validate the present model. By examining the velocity autocorrelation function (VCF) and rotational velocity autocorrelation function (RVCF), it has been found that in addition to the two relaxation times, the mass density ratio should be taken into consideration to check the accuracy and effectiveness of the present model. Furthermore, the fluctuation-dissipation theorem and equipartition theorem have been investigated for a single spherical particle. Finally, a Brownian particle trapped in a harmonic potential has been simulated to further demonstrate the ability of the LB-DF/FD model.