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).

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 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.

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.

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.

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.

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.

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.

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 construct a well-conditioned hierarchical basis for triangular H(curl)-conforming elements with selected orthogonality. The basis functions are grouped into edge and interior functions, and the later is further grouped into normal and bubble functions. In our construction, the trace of the edge shape functions are orthonormal on the associated edge. The interior normal functions, which are perpendicular to an edge, and the bubble functions are both orthonormal among themselves over the reference element. The construction is made possible with classic orthogonal polynomials, viz., Legendre and Jacobi polynomials. For both the mass matrix and the quasi-stiffness matrix, better conditioning of the new basis is shown by a comparison with the basis previously proposed by Ainsworth and Coyle [Comput. Methods. Appl. Mech. Engrg., 190 (2001), 6709-6733].

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.

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 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.

This study aims to develop a numerical scheme in collocated Cartesian grids to solve the level set equation together with the incompressible two-phase flow equations. A seventh-order accurate upwinding combined compact difference (UCCD7) scheme has been developed for the approximation of the first-order spatial derivative terms shown in the level set equation. Developed scheme has a higher accuracy with a three-point grid stencil to minimize phase error. To preserve the mass of each phase all the time, the temporal derivative term in the level set equation is approximated by the sixth-order accurate symplectic Runge-Kutta (SRK6) scheme. All the simulated results for the dam-break, Rayleigh-Taylor instability, bubble rising, two-bubble merging, and milkcrown problems in two and three dimensions agree well with the available numerical or experimental results.

A front tracking method combined with the real ghost fluid method (RGFM) is proposed for simulations of fluid interfaces in two-dimensional compressible flows. In this paper the Riemann problem is constructed along the normal direction of interface and the corresponding Riemann solutions are used to track fluid interfaces. The interface boundary conditions are defined by the RGFM, and the fluid interfaces are explicitly tracked by several connected marker points. The Riemann solutions are also used directly to update the flow states on both sides of the interface in the RGFM. In order to validate the accuracy and capacity of the new method, extensive numerical tests including the bubble advection, the Sod tube, the shock-bubble interaction, the Richtmyer-Meshkov instability and the gas-water interface, are simulated by using the Euler equations. The computational results are also compared with earlier computational studies and it shows good agreements including the compressible gas-water system with large density differences.

This paper studies the magneto-heat coupling model which describes iron loss of conductors and energy exchange between magnetic field and Ohmic heat. The temperature influences Maxwell's equations through the variation of electric conductivity, while electric eddy current density provides the heat equation with Ohmic heat source. It is in this way that Maxwell's equations and the heat equation are coupled together. The system also incorporates the heat exchange between conductors and cooling oil which is poured into and out of the transformer. We propose a weak formulation for the coupling model and establish the well-posedness of the problem. The model is more realistic than the traditional eddy current model in numerical simulations for large power transformers. The theoretical analysis of this paper paves a way for us to design efficient numerical computation of the transformer in the future.

We perform a comparison in terms of accuracy and CPU time between second order BDF semi-Lagrangian and Lagrange-Galerkin schemes in combination with high order finite element method. The numerical results show that for polynomials of degree 2 semi-Lagrangian schemes are faster than Lagrange-Galerkin schemes for the same number of degrees of freedom, however, for the same level of accuracy both methods are about the same in terms of CPU time. For polynomials of degree larger than 2, Lagrange-Galerkin schemes behave better than semi-Lagrangian schemes in terms of both accuracy and CPU time; specially, for polynomials of degree 8 or larger. Also, we have performed tests on the parallelization of these schemes and the speedup obtained is quasi-optimal even with more than 100 processors.

Incorrect propagation speed of discontinuities may occur by straightforward application of standard dissipative schemes for problems that contain stiff source terms for underresolved grids even for time steps within the CFL condition. By examining the dissipative discretized counterpart of the Euler equations for a detonation problem that consists of a single reaction, detailed analysis on the spurious wave pattern is presented employing the fractional step method, which utilizes the Strang splitting. With the help of physical arguments, a threshold values method (TVM), which can be extended to more complicated stiff problems, is developed to eliminate the wrong shock speed phenomena. Several single reaction detonations as well as multispecies and multi-reaction detonation test cases with strong stiffness are examined to illustrate the performance of the TVM approach.

We study the inverse problem of recovering the scatterer shape from the far-field pattern(FFP) in the presence of noise. Furthermore, only a discrete partial aperture is usually known. This problem is ill-posed and is frequently addressed using regularization. Instead, we propose to use a direct approach denoising the FFP using a filtering technique. The effectiveness of the technique is studied on a scatterer with the shape of the ellipse with a tower. The forward scattering problem is solved using the finite element method (FEM). The numerical FFP is additionally corrupted by Gaussian noise. The shape parameters are found based on a least-square error estimator. If ũ∞ is a perturbation of the FFP then we attempt to find Γ, the scatterer shape, which minimizes ∣∣ũ∞ − ũ∞∣∣ using the conjugate gradient method for the denoised FFP

Algorithms for adaptive mesh refinement using a residual error estimator are proposed for fluid flow problems in a finite volume framework. The residual error estimator, referred to as the ℜ-parameter is used to derive refinement and coarsening criteria for the adaptive algorithms. An adaptive strategy based on the ℜ-parameter is proposed for continuous flows, while a hybrid adaptive algorithm employing a combination of error indicators and the ℜ-parameter is developed for discontinuous flows. Numerical experiments for inviscid and viscous flows on different grid topologies demonstrate the effectiveness of the proposed algorithms on arbitrary polygonal grids.