In this paper, we develop and study numerical methods for the two-mode shallow water equations recently proposed in [S. STECHMANN, A. MAJDA, and B. KHOUIDER, Theor. Comput. Fluid Dynamics, 22 (2008), pp. 407-432]. Designing a reliable numerical method for this system is a challenging task due to its conditional hyperbolicity and the presence of nonconservative terms. We present several numerical approaches—two operator splitting methods (based on either Roe-type upwind or central-upwind scheme), a central-upwind scheme and a path-conservative central-upwind scheme—and test their performance in a number of numerical experiments. The obtained results demonstrate that a careful numerical treatment of nonconservative terms is crucial for designing a robust and highly accurate numerical method.

We show that an enslaved phase-separation front moving with diffusive speeds can leave alternating domains of increasing size in their wake. We find the size and spacing of these domains is identical to Liesegang patterns. For equal composition of the components we are able to predict the exact form of the pattern analytically. To our knowledge this is the first fully analytical derivation of the Liesegang laws. We also show that there is a critical value for C below which only two domains are formed. Our analytical predictions are verified by numerical simulations using a lattice Boltzmann method.

Multi-component flow with chemical reactions is a common problem in different industrial applications: the mixing chamber of a reaction injection molding (RIM) machine; the dynamics of diesel soot particles interacting with a porous-ceramic particulate filter; reactive transport in porous media; bio-chemical processes involving enzyme-catalyzed kinetics. In all these cases, mass diffusion/convection and wall or volume chemical interactions among components play an important role. In the present paper we underline the importance of diffusion/convection/reaction mechanisms in bio-chemical processes using the Lattice Boltzmann (LB) technique. The bio-application where we studied diffusion/convection/reaction mechanisms is the quorum-sensing pathway for the bio-synthesis of the AI-2, a molecule that allows the bacteria to launch a coordinated attack on a host immune system (see [9,10] for more details of the bio-application). The overall goal is to create a micro-device to screen potential drugs that inhibit AI-2 bio-synthesis. The Michaelis-Menten saturation kinetic model is implemented at the reactive surface and the results are shown in terms of two dimensionless numbers: Damkohler (Da) and Peclet (Pe) number. For high Pe number a small conversion of reactants into products is obtained at the reactive surface, but the overall flux of products is high; moreover, a fast saturation of the conversion of reactants to products is obtained for high Da numbers. The trade-off for setting the Pe and Da numbers depends on the specific application and the technologies used in the micro-device (e.g., sensitivity of the detector, cost of reactants).

In this paper we present an efficient algorithm for the calculation of photonic crystal band structures and band structures of photonic crystal waveguides. Our method relies on the fact that the dispersion curves of the band structure are smooth functions of the quasi-momentum in the one-dimensional Brillouin zone. We show the derivation and computation of the group velocity, the group velocity dispersion, and any higher derivative of the dispersion curves. These derivatives are then employed in a Taylor expansion of the dispersion curves. We control the error of the Taylor expansion with the help of a residual estimate and introduce an adaptive scheme for the selection of nodes in the one-dimensional Brillouin zone at which we solve the underlying eigenvalue problem and compute the derivatives of the dispersion curves. These derivatives are then employed in a Taylor expansion of the dispersion curves. We control the error of the Taylor expansion with the help of a residual estimate and introduce an adaptive scheme for the selection of nodes in the one-dimensional Brillouin zone at which we solve the underlying eigenvalue problem and compute the derivatives of the dispersion curves. The proposed algorithm is not only advantageous as it decreases the computational effort to compute the band structure but also because it allows for the identification of crossings and anti-crossings of dispersion curves, respectively. This identification is not possible with the standard approach of solving the underlying eigenvalue problem at a discrete set of values of the quasi-momentum without taking the mode parity into account.

A stochastic approach to conditional simulation of flow in randomly heterogeneous media is proposed with the combination of the Karhunen-Loeve expansion and the probabilistic collocation method (PCM). The conditional log hydraulic conductivity field is represented with the Karhunen-Loeve expansion, in terms of some deterministic functions and a set of independent Gaussian random variables. The propagation of uncertainty in the flow simulations is carried out through the PCM, which relies on the efficient polynomial chaos expansion used to represent the flow responses such as the hydraulic head. With the PCM, existing flow simulators can be employed for uncertainty quantification of flow in heterogeneous porous media when direct measurements of hydraulic conductivity are taken into consideration. With illustration of several numerical examples of groundwater flow, this study reveals that the proposed approach is able to accurately quantify uncertainty of the flow responses conditioning on hydraulic conductivity data, while the computational efforts are significantly reduced in comparison to the Monte Carlo simulations.

A diesel particulate filter (DPF) is a key technology to meet future emission standards of particulate matters (PM), mainly soot. It is generally consists of a wall-flow type filter positioned in the exhaust stream of a diesel vehicle. It is difficult to simulate the thermal flow in DPF, because we need to consider the soot deposition and combustion in the complex geometry of filter wall. In our previous study, we proposed an approach for the conjugate simulation of gas-solid flow. That is, the gas phase was simulated by the lattice Boltzmann method (LBM), coupled with the equation of heat conduction inside the solid filter substrate. However, its numerical procedure was slightly complex. In this study, to reduce numerical costs, we have tested a new boundary condition with chemical equilibrium in soot combustion at the surface of filter substrate. Based on the soot oxidation rate with catalysts evaluated in experiments, the lattice Boltzmann simulation of soot combustion in the catalyzed DPF is firstly presented to consider the process in the after-treatment of diesel exhaust gas. The heat and mass transfer is shown to discuss the effect of catalysts.

We introduce a lattice-free hard sphere exclusion stochastic process. The resulting stochastic rates are distance based instead of cell based. The corresponding Markov chain build for this many particle system is updated using an adaptation of the kinetic Monte Carlo method. It becomes quickly apparent that due to the lattice-free environment, and because of that alone, the dynamics behave differently than those in the lattice-based environment. This difference becomes increasingly larger with respect to particle densities/temperatures. The well-known packing problem and its solution (Palasti conjecture) seem to validate the resulting lattice-free dynamics.

A globally hyperbolic moment system upto arbitrary order for the Wigner equation was derived in [6]. For numerically solving the high order hyperbolic moment system therein, we in this paper develop a preliminary numerical method for this system following the NRxx method recently proposed in [8], to validate the moment system of the Wigner equation. The method developed can keep both mass and momentum conserved, and the variation of the total energy under control though it is not strictly conservative. We systematically study the numerical convergence of the solution to the moment system both in the size of spatial mesh and in the order of the moment expansion, and the convergence of the numerical solution of the moment system to the numerical solution of the Wigner equation using the discrete velocity method. The numerical results indicate that the high order moment system in [6] is a valid model for the Wigner equation, and the proposed numerical method for the moment system is quite promising to carry out the simulation of the Wigner equation.

Volume-preserving algorithms (VPAs) for the charged particles dynamics is preferred because of their long-term accuracy and conservativeness for phase space volume. Lie algebra and the Baker-Campbell-Hausdorff (BCH) formula can be used as a fundamental theoretical tool to construct VPAs. Using the Lie algebra structure of vector fields, we split the volume-preserving vector field for charged particle dynamics into three volume-preserving parts (sub-algebras), and find the corresponding Lie subgroups. Proper combinations of these subgroups generate volume preserving, second order approximations of the original solution group, and thus second order VPAs. The developed VPAs also show their significant effectiveness in conserving phase-space volume exactly and bounding energy error over long-term simulations.

The paper presents a novel family of arbitrary high order multioperators approximations for convection, convection-diffusion or the fluid dynamics equations. As particular cases, the 16th- and 32th-order skew-symmetric multioperators for derivatives supplied by the 15th- and 31th-order dissipation multioperators are described. Their spectral properties and the comparative efficiency of the related schemes in the case of smooth solutions are outlined. The ability of the constructed conservative schemes to deal with discontinuous solutions is investigated. Several types of nonlinear hybrid schemes are suggested and tested against benchmark problems.

In this work, we investigate the numerical approximation of the compressible Navier-Stokes equations under the framework of discontinuous Galerkin methods. For discretization of the viscous and heat fluxes, we extend and apply the symmetric direct discontinuous Galerkin (SDDG) method which is originally introduced for scalar diffusion problems. The original compressible Navier-Stokes equations are rewritten into an equivalent form via homogeneity tensors. Then, the numerical diffusive fluxes are constructed from the weak formulation of primal equations directly without converting the second-order equations to a first-order system. Additional numerical flux functions involving the jump of second order derivative of test functions are added to the original direct discontinuous Galerkin (DDG) discretization. A number of numerical tests are carried out to assess the practical performance of the SDDG method for the two dimensional compressible Navier-Stokes equations. These numerical results obtained demonstrate that the SDDG method can achieve the optimal order of accuracy. Especially, compared with the well-established symmetric interior penalty (SIP) method [18], the SDDG method can maintain the expected optimal order of convergence with a smaller penalty coefficient.

This paper generalizes the exponential Runge-Kutta asymptotic preserving (AP) method developed in [G. Dimarco and L. Pareschi, SIAM Numer. Anal., 49 (2011), pp. 2057-2077] to compute the multi-species Boltzmann equation. Compared to the single species Boltzmann equation that the method was originally applied on, this set of equation presents a new difficulty that comes from the lack of local conservation laws due to the interaction between different species. Hence extra stiff nonlinear source terms need to be treated properly to maintain the accuracy and the AP property. The method we propose does not contain any nonlinear nonlocal implicit solver, and can capture the hydrodynamic limit with time step and mesh size independent of the Knudsen number. We prove the positivity and strong AP properties of the scheme, which are verified by two numerical examples.

High-order interpolation algorithms for charge conservation in Particle-in-Cell (PIC) simulations are presented. The methods are valid for the case that a particle trajectory is a zigzag line. The second-order and third-order algorithms which can be applied to any even-order and odd-order are discussed in this paper, respectively. Several test simulations are performed to demonstrate their validity in two-dimensional PIC code. Compared with the simulation results of one-order, high-order algorithms have advantages in computation precision and enlarging the grid scales which reduces the CPU time.

We use front tracking data structures and functions to model the dynamic evolution of fabric surface. We represent the fabric surface by a triangulated mesh with preset equilibrium side length. The stretching and wrinkling of the surface are modeled by the mass-spring system. The external driving force is added to the fabric motion through the “Impulse method” which computes the velocity of the point mass by superposition of momentum. The mass-spring system is a nonlinear ODE system. Added by the numerical and computational analysis, we show that the spring system has an upper bound of the eigen frequency. We analyzed the system by considering two spring models and we proved in one case that all eigenvalues are imaginary and there exists an upper bound for the eigen-frequency This upper bound plays an important role in determining the numerical stability and accuracy of the ODE system. Based on this analysis, we analyzed the numerical accuracy and stability of the nonlinear spring mass system for fabric surface and its tangential and normal motion. We used the fourth order Runge-Kutta method to solve the ODE system and showed that the time step is linearly dependent on the mesh size for the system.

The governing equations for heat transfer and fluid flow are often formulated in a general form for the simplification of discretization and programming, which has achieved great success in thermal science and engineering. Based on the analysis of the popular general form of governing equations, we found that energy conservation cannot be guaranteed when specific heat capacity is not constant, which may lead to unreliable results. A new concept of generalized density is put forward, based on which a new general form of governing equations is proposed to guarantee energy conservation. A number of calculation examples have been employed to verify validation and feasibility.

The interaction force between likely charged particles/surfaces is usually repulsive due to the Coulomb interaction. However, the counterintuitive like-charge attraction in electrolytes has been frequently observed in experiments, which has been theoretically debated for a long time. It is widely known that the mean field Poisson-Boltzmann theory cannot explain and predict this anomalous feature since it ignores many-body properties. In this paper, we develop efficient algorithm and perform the force calculation between two interfaces using a set of self-consistent equations which properly takes into account the electrostatic correlation and the dielectric-boundary effects. By solving the equations and calculating the pressure with the Debye-charging process, we show that the self-consistent equations could be used to study the attraction between like-charge surfaces from weak-coupling to mediate-coupling regimes, and that the attraction is due to the electrostatics-driven entropic force which is significantly enhanced by the dielectric depletion of mobile ions. A systematic investigation shows that the interaction forces can be tuned by material permittivity, ionic size and valence, and salt concentration, and that the like-charge attraction exists only for specific regime of these parameters.

In this paper, we propose a space-time rescaling scheme for computing the long time evolution of multiple precipitates in an elastically stressed medium. The algorithm is second order accurate in time, spectrally accurate in space and enables one to simulate the evolution of precipitates in a fraction of the time normally used by fixed-frame algorithms. In particular, we extend the algorithm recently developed for single particle by Li et al. (Li, Lowengrub and Leo, J. Comput. Phys., 335 (2007), 554) to the multiple particle case, which involves key differences in the method. Our results show that without elasticity there are successive tip splitting phenomena accompanied by the formation of narrow channels between the precipitates. In presence of applied elastic field, the precipitates form dendrite-like structures with the primary arms aligned in the principal directions of the elastic field. We demonstrate that when the far-field flux decreases with the effective radius of the system, tip-splitting and dendrite formation can be suppressed, as in the one particle case. Depending on the initial position of the precipitates, we further observe that some precipitates grow while others may shrink, even when a positive far field flux is applied.

In this paper we consider a discontinuous Galerkin discretization of the ideal magnetohydrodynamics (MHD) equations on unstructured meshes, and the divergence free constraint (∇·B=0) of its magnetic field B. We first present two approaches for maintaining the divergence free constraint, namely the approach of a locally divergence free projection inspired by locally divergence free elements [19], and another approach of the divergence cleaning technique given by Dedner et al. [15]. By combining these two approaches we obtain a efficient method at the almost same numerical cost. Finally, numerical experiments are performed to show the capacity and efficiency of the scheme.

We investigate the critical nuclei morphology in phase transformation by combining two effective ingredients, with the first being the phase field modeling of the relevant energetics which has been a popular approach for phase transitions and the second being shrinking dimer dynamics and its variants for computing saddle points and transition states. In particular, the newly formulated generalized shrinking dimer dynamics is proposed by adopting the Cahn-Hilliard dynamics for the generalized gradient system. As illustrations, a couple of typical cases are considered, including a generic system modeling heterogeneous nucleation and a specific material system modeling the precipitate nucleation in FeCr alloys. While the standard shrinking dimer dynamics can be applied to study the non-conserved case of generic heterogeneous nucleation directly, the generalized shrinking dimer dynamics is efficient to compute precipitate nucleation in FeCr alloys due to the conservation of concentration. Numerical simulations are provided to demonstrate both the complex morphology associated with nucleation events and the effectiveness of generalized shrinking dimer dynamics based on phase field models.

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.