Floor field methods are one of the most popular medium-scale navigation concepts in microscopic pedestrian simulators. Recently introduced dynamic floor field methods have significantly increased the realism of such simulations, i.e. agreement of spatio-temporal patterns of pedestrian densities in simulations with real world observations. These methods update floor fields continuously taking other pedestrians into account. This implies that computational times are mainly determined by the calculation of floor fields. In this work, we propose a new computational approach for the construction of dynamic floor fields. The approach is based on the one hand on adaptive grid concepts and on the other hand on a directed calculation of floor fields, i.e. the calculation is restricted to the domain of interest. Combining both techniques the computational complexity can be reduced by a factor of 10 as demonstrated by several realistic scenarios. Thus on-line simulations, a requirement of many applications, are possible for moderate realistic scenarios.

The lattice Boltzmann method is employed to simulate the steady flow in a two-dimensional lid-driven semi-elliptical cavity. Reynolds number (Re) and vertical-to-horizontal semi-axis ratio (D) are in the range of 500-5000 and 0.1-4, respectively. The effects of Re and D on the vortex structure and pressure field are investigated, and the evolutionary features of the vortex structure with Re and D are analyzed in detail. Simulation results show that the vortex structure and its evolutionary features significantly depend on Re and D. The steady flow is characterized by one vortex in the semi-elliptical cavity when both Re and D are small. As Re increases, the appearance of the vortex structure becomes more complex. When D is less than 1, increasing D makes the large vortexes more round, and the evolution of the vortexes with D becomes more complex with increasing Re. When D is greater than 1, the steady flow consists of a series of large vortexes which superimpose on each other. As Re and D increase, the number of the large vortexes increases. Additionally, a small vortex in the upper-left corner of the semi-elliptical cavity appears at a large Re and its size increases slowly as Re increases. The highest pressures appear in the upper-right corner and the pressure changes drastically in the upper-right region of the cavity. The total pressure differences in the semi-elliptical cavity with a fixed D decrease with increasing Re. In the region of themain vortex, the pressure contours nearly coincide with the streamlines, especially for the cavity flow with a large Re.

We propose a multigrid method to solve the molecular mechanics model (molecular dynamics at zero temperature). The Cauchy-Born elasticity model is employed as the coarse grid operator and the elastically deformed state as the initial guess of the molecular mechanics model. The efficiency of the algorithm is demonstrated by three examples with homogeneous deformation, namely, one dimensional chain under tensile deformation and aluminum under tension and shear deformations. The method exhibits linear-scaling computational complexity, and is insensitive to parameters arising from iterative solvers. In addition, we study two examples with inhomogeneous deformation: vacancy and nanoindentation of aluminum. The results are still satisfactory while the linear-scaling property is lost for the latter example.

In this report, a charge preserving numerical resolution of the 1D Vlasov-Ampère equation is achieved, with a forward Semi-Lagrangian method introduced in [10]. The Vlasov equation belongs to the kinetic way of simulating plasmas evolution, and is coupled with the Poisson’s equation, or equivalently under charge conservation, the Ampère’s one, which self-consistently rules the electric field evolution. In order to ensure having proper physical solutions, it is necessary that the scheme preserves charge numerically. B-spline deposition will be used for the interpolation step. The solving of the characteristics will be made with a Runge-Kutta 2 method and with a Cauchy-Kovalevsky procedure.

We develop a framework for constructing mixed multiscale finite volume methods for elliptic equations with multiple scales arising from flows in porous media. Some of the methods developed using the framework are already known [20]; others are new. New insight is gained for the known methods and extra flexibility is provided by the new methods. We give as an example a mixed MsFV on uniform mesh in 2-D. This method uses novel multiscale velocity basis functions that are suited for using global information, which is often needed to improve the accuracy of the multiscale simulations in the case of continuum scales with strong non-local features. The method efficiently captures the small effects on a coarse grid. We analyze the new mixed MsFV and apply it to solve two-phase flow equations in heterogeneous porous media. Numerical examples demonstrate the accuracy and efficiency of the proposed method for modeling the flows in porous media with non-separable and separable scales.

The spatial domain of Molecular Dynamics simulations is usually a regular box that can be easily divided in subdomains for parallel processing. Recent efforts aimed at simulating complex biological systems, like the blood flow inside arteries, require the execution of Parallel Molecular Dynamics (PMD) in vessels that have, by nature, an irregular shape. In those cases, the geometry of the domain becomes an additional input parameter that directly influences the outcome of the simulation. In this paper we discuss the problems due to the parallelization of MD in complex geometries and show an efficient and general method to perform MD in irregular domains.

A new weak boundary procedure for hyperbolic problems is presented. We consider high order finite difference operators of summation-by-parts form with weak boundary conditions and generalize that technique. The new boundary procedure is applied near boundaries in an extended domain where data is known. We show how to raise the order of accuracy of the scheme, how to modify the spectrum of the resulting operator and how to construct non-reflecting properties at the boundaries. The new boundary procedure is cheap, easy to implement and suitable for all numerical methods, not only finite difference methods, that employ weak boundary conditions. Numerical results that corroborate the analysis are presented.

The purpose of this paper is to develop and test novel invariant-preserving finite difference schemes for both the Camassa-Holm (CH) equation and one of its 2-component generalizations (2CH). The considered PDEs are strongly nonlinear, admitting soliton-like peakon solutions which are characterized by a slope discontinuity at the peak in the wave shape, and therefore suitable for modeling both short wave breaking and long wave propagation phenomena. The proposed numerical schemes are shown to preserve two invariants, momentum and energy, hence numerically producing wave solutions with smaller phase error over a long time period than those generated by other conventional methods. We first apply the scheme to the CH equation and showcase the merits of considering such a scheme under a wide class of initial data. We then generalize this scheme to the 2CH equation and test this scheme under several types of initial data.

The immersed boundary method has been extensively used to simulate the motion of elastic structures immersed in a viscous fluid. For some applications, such as modeling biological materials, capturing internal boundary viscosity is important. We present numerical methods for simulating Kelvin-Voigt and standard linear viscoelastic structures immersed in zero Reynolds number flow. We find that the explicit time immersed boundary update is unconditionally unstable above a critical boundary to fluid viscosity ratio for a Kelvin-Voigt material. We also show there is a severe time step restriction when simulating a standard linear boundary with a small relaxation time scale using the same explicit update. A stable implicit method is presented to overcome these computation challenges.

The concept of diffusion regulation (DR) was originally proposed by Jaisankar for traditional second order finite volume Euler solvers. This was used to decrease the inherent dissipation associated with using approximate Riemann solvers. In this paper, the above concept is extended to the high order spectral volume (SV) method. The DR formulation was used in conjunction with the Rusanov flux to handle the inviscid flux terms. Numerical experiments were conducted to compare and contrast the original and the DR formulations. These experiments demonstrated (i) retention of high order accuracy for the new formulation, (ii) higher fidelity of the DR formulation, when compared to the original scheme for all orders and (iii) straightforward extension to Navier Stokes equations, since the DR does not interfere with the discretization of the viscous fluxes. In general, the 2D numerical results are very promising and indicate that the approach has a great potential for 3D flow problems.

Our aim is to evidence new 3D composite diffractive structures whose effective permittivity tensor can exhibit very large positive or negative real eigenvalues. We use a reiterated homogenization procedure in which the first step consists in considering a bounded obstacle made of periodically disposed parallel high conducting metallic fibers of finite length and very thin cross section. As shown in [2], the resulting constitutive law is non-local. Then by reproducing periodically the same kind of obstacle at small scale, we obtain a local effective law described by a permittivity tensor that we make explicit as a function of the frequency. Due to internal resonances, the eigenvalues of this tensor have real part that change of sign and are possibly very large within some range of frequencies. Numerical simulations are shown.

Thermochronometer data offer a powerful tool for quantifying a wide range of geologic processes, such as the deformation and erosion of mountain ranges, topographic evolution, and hydrocarbon maturation. With increasing interest to quantify a wider range of complicated geologic processes, more sophisticated techniques are needed. This paper is concerned with an inverse problem method for interpreting the thermochronometer data quantitatively. Two novel models are proposed to simulate the crustal thermal fields and paleo mountain topography as a function of tectonic and surface processes. One is a heat transport model that describes the change of temperature of rocks; while the other is surface process model which explains the change of mountain topography. New computational algorithms are presented for solving the inverse problem of the coupled system of these two models. The model successfully provides a new tool for reconstructing the kinematic and the topographic history of mountains.

Previous works on impinging streams mainly focused on the structures of flow field, but paid less attention to the structures of temperature field, which are very important in practical applications. In this paper, the influences of the Reynolds number (Re) and Prandtl number (Pr) on the structures of flow and temperature fields of non-isothermal laminar impinging streams are both studied numerically with the lattice Boltzmann method, and two cases with and without buoyancy effect are considered. Numerical results show that the structures are quite different in these cases. Moreover, in the case with buoyancy effect, some new deflection and periodic structures are found, and their independence on the outlet boundary condition is also verified. These findings may help to understand the flow and temperature structures of non-isothermal impinging streams further.

The variable high-order multiblock overlapping (overset) grids method of Sjögreen & Yee [CiCP, Vol. 5, 2009] for a perfect gas has been extended to nonequilibrium flows. This work makes use of the recently developed high-order well-balanced shock-capturing schemes and their filter counterparts [Wang et al., J. Comput. Phys., 2009, 2010] that exactly preserve certain non-trivial steady state solutions of the chemical nonequilibrium governing equations. Multiscale turbulence with strong shocks and flows containing both steady and unsteady components is best treated by mixing of numerical methods and switching on the appropriate scheme in the appropriate subdomains of the flow fields, even under the multiblock grid or adaptive grid refinement framework. While low dissipative sixth- or higher-order shock-capturing filter methods are appropriate for unsteady turbulence with shocklets, second- and third- order shock-capturing methods are more effective for strong steady or nearly steady shocks in terms of convergence. It is anticipated that our variable high-order overset grid framework capability with its highly modular design will allow for an optimum synthesis of these new algorithms in such a way that the most appropriate spatial discretizations can be tailored for each particular region of the flow. In this paper some of the latest developments in single block high-order filter schemes for chemical nonequilibrium flows are applied to overset grid geometries. The numerical approach is validated on a number of test cases characterized by hypersonic conditions with strong shocks, including the reentry flow surrounding a 3D Apollo-like NASA Crew Exploration Vehicle that might contain mixed steady and unsteady components, depending on the flow conditions.

Cancer spread is a dynamical process occurring not only in time but also in space which, for solid tumors at least, can be modeled quantitatively by reaction and diffusion equations with a bistable behavior: tumor cell colonization happens in a portion of tissue and propagates, but in some cases the process is stopped. Such a cancer proliferation/extintion dynamics is obtained in many mathematical models as a limit of complicated interacting biological fields. In this article we present a very basic model of cancer proliferation adopting the bistable equation for a single tumor cell dynamics. The reaction-diffusion theory is numerically and analytically studied and then extended in order to take into account dispersal effects in cancer progression in analogy with ecological models based on the porous medium equation. Possible implications of this approach for explanation and prediction of tumor development on the lines of existing studies on brain cancer progression are discussed. The potential role of continuum models in connecting the two predominant interpretative theories about cancer, once formalized in appropriate mathematical terms, is discussed.

The subject of the paper is the numerical simulation of the interaction of two-dimensional incompressible viscous flow and a vibrating airfoil with large amplitudes. The airfoil with three degrees of freedom performs rotation around an elastic axis, oscillations in the vertical direction and rotation of a flap. The numerical simulation consists of the finite element solution of the Reynolds averaged Navier-Stokes equations combined with Spalart-Allmaras or κ–ω turbulence models, coupled with a system of nonlinear ordinary differential equations describing the airfoil motion with consideration of large amplitudes. The time-dependent computational domain and approximation on a moving grid are treated by the Arbitrary Lagrangian-Eulerian formulation of the flow equations. Due to large values of the involved Reynolds numbers an application of a suitable stabilization of the finite element discretization is employed. The developed method is used for the computation of flow-induced oscillations of the airfoil near the flutter instability, when the displacements of the airfoil are large, up to ±40 degrees in rotation. The paper contains the comparison of the numerical results obtained by both turbulence models.

Plasma radiative properties play a pivotal role both in nuclear fusion and astrophysics. They are essential to analyze and explain experiments or observations and also in radiative-hydrodynamics simulations. Their computation requires the generation of large atomic databases and the calculation, by solving a set of rate equations, of a huge number of atomic level populations in wide ranges of plasma conditions. These facts make that, for example, radiative-hydrodynamics in-line simulations be almost infeasible. This has lead to develop analytical expressions based on the parametrization of radiative properties. However, most of them are accurate only for coronal or local thermodynamic equilibrium. In this work we present a code for the parametrization of plasma radiative properties of mono-component plasmas, in terms of plasma density and temperature, such as radiative power loss, the Planck and Rosseland mean opacities and the average ionization, which is valid for steady-state optically thin plasmas in wide ranges of plasma densities and temperatures. Furthermore, we also present some applications of this parametrization such as the analysis of the optical depth and radiative character of plasmas, the use to perform diagnostics of the electron temperature, the determination of mean radiative properties for multicomponent plasmas and the analysis of radiative cooling instabilities in some kind of experiments on high-energy density laboratory astrophysics. Finally, to ease the use of the code for the parametrization, this one has been integrated in a user interface and brief comments about it are presented.

In this paper an explicit finite-difference time-domain scheme for solving the Maxwell’s equations in non-staggered grids is presented. The proposed scheme for solving the Faraday’s and Ampere’s equations in a theoretical manner is aimed to preserve discrete zero-divergence for the electric and magnetic fields. The inherent local conservation laws in Maxwell’s equations are also preserved discretely all the time using the explicit second-order accurate symplectic partitioned Runge-Kutta scheme. The remaining spatial derivative terms in the semi-discretized Faraday’s and Ampere’s equations are then discretized to provide an accurate mathematical dispersion relation equation that governs the numerical angular frequency and the wavenumbers in two space dimensions. To achieve the goal of getting the best dispersive characteristics, we propose a fourth-order accurate space centered scheme which minimizes the difference between the exact and numerical dispersion relation equations. Through the computational exercises, the proposed dual-preserving solver is computationally demonstrated to be efficient for use to predict the long-term accurate Maxwell’s solutions.

Within the projection schemes for the incompressible Navier-Stokes equations (namely “pressure-correction” method), we consider the simplest method (of order one in time) which takes into account the pressure in both steps of the splitting scheme. For this scheme, we construct, analyze and implement a new high order compact spatial approximation on nonstaggered grids. This approach yields a fourth order accuracy in space with an optimal treatment of the boundary conditions (without error on the velocity) which could be extended to more general splitting. We prove the unconditional stability of the associated Cauchy problem via von Neumann analysis. Then we carry out a normal mode analysis so as to obtain more precise results about the behavior of the numerical solutions. Finally we present detailed numerical tests for the Stokes and the Navier-Stokes equations (including the driven cavity benchmark) to illustrate the theoretical results.

For problems governed by a non-normal operator, the leading eigenvalue of the operator is of limited interest and a more relevant measure of the stability is obtained by considering the harmonic forcing causing the largest system response. Various methods for determining this so-called optimal forcing exist, but they all suffer from great computational expense and are hence not practical for large-scale problems. In the present paper a new method is presented, which is applicable to problems of arbitrary size. The method does not rely on timestepping, but on the solution of linear systems, in which the inverse Laplacian acts as a preconditioner. By formulating the search for the optimal forcing as an eigenvalue problem based on the resolvent operator, repeated system solves amount to power iterations, in which the dominant eigenvalue is seen to correspond to the energy amplification in a system for a given frequency, and the eigenfunction to the corresponding forcing function. Implementation of the method requires only minor modifications of an existing timestepping code, and is applicable to any partial differential equation containing the Laplacian, such as the Navier-Stokes equations. We discuss the method, first, in the context of the linear Ginzburg-Landau equation and then, the two-dimensional lid-driven cavity flow governed by the Navier-Stokes equations. Most importantly, we demonstrate that for the lid-driven cavity, the optimal forcing can be computed using a factor of up to 500 times fewer operator evaluations than the standard method based on exponential timestepping.