Simulation of turbulent flows with shocks employing subgrid-scale (SGS) filtering may encounter a loss of accuracy in the vicinity of a shock. This paper addresses the accuracy improvement of LES of turbulent flows in two ways: (a) from the SGS model standpoint and (b) from the numerical method improvement standpoint. In an internal report, Kotov et al. ("High Order Numerical Methods for large eddy simulation (LES) of Turbulent Flows with Shocks", CTR Tech Brief, Oct. 2014, Stanford University), we performed a preliminary comparative study of different approaches to reduce the loss of accuracy within the framework of the dynamic Germano SGS model. The high order low dissipative method of Yee & Sjögreen (2009) using local flow sensors to control the amount of numerical dissipation where needed is used for the LES simulation. The considered improved dynamics model approaches include applying the one-sided SGS test filter of Sagaut & Germano (2005) and/or disabling the SGS terms at the shock location. For Mach 1.5 and 3 canonical shock-turbulence interaction problems, both of these approaches show a similar accuracy improvement to that of the full use of the SGS terms. The present study focuses on a five levels of grid refinement study to obtain the reference direct numerical simulation (DNS) solution for additional LES SGS comparison and approaches. One of the numerical accuracy improvements included here applies Harten's subcell resolution procedure to locate and sharpen the shock, and uses a one-sided test filter at the grid points adjacent to the exact shock location.

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.

In two-phase flow simulations, a difficult issue is usually the treatment of surface tension effects. These cause a pressure jump that is proportional to the curvature of the interface separating the two fluids. Since the evaluation of the curvature incorporates second derivatives, it is prone to numerical instabilities. Within this work, the interface is described by a level-set method based on a discontinuous Galerkin discretization. In order to stabilize the evaluation of the curvature, a patch-recovery operation is employed. There are numerous ways in which this filtering operation can be applied in the whole process of curvature computation. Therefore, an extensive numerical study is performed to identify optimal settings for the patch-recovery operations with respect to computational cost and accuracy.

Defects in liquid crystals are of great practical importance and theoretical interest. Despite tremendous efforts, predicting the location and transition of defects under various topological constraint and external field remains to be a challenge. We investigate defect patterns of nematic liquid crystals confined in three-dimensional spherical droplet and two-dimensional disk under different boundary conditions, within the Landau-de Gennes model. We implement a spectral method that numerically solves the Landau-de Gennes model with high accuracy, which allows us to study the detailed static structure of defects. We observe five types of defect structures. Among them the 1/2-disclination lines are the most stable structure at low temperature. Inspired by numerical results, we obtain the profile of disclination lines analytically. Moreover, the connection and difference between defect patterns under the Landau-de Gennes model and the Oseen-Frank model are discussed. Finally, three conjectures are made to summarize some important characteristics of defects in the Landau-de Gennes theory. This work is a continuing effort to deepen our understanding on defect patterns in nematic liquid crystals.

We present results of simulations of the energetics and dynamics involved in the realization of the NV (nitrogen-vacancy) center in diamond. We use the self-consistent charge-density functional tight-binding approximation and show that when the nitrogen resides on a single substitutional site, it fails to attract a vacancy, hence no NV center can be formed. However, if it occupies a split interstitial site and two vacancies reside on the second or third neighbor sites, an NV center will form following annealing at temperatures as low as $300℃$ and $650℃$, respectively. These results provide guidelines to experimentalists on how to increase the efficiency of NV formation in diamond.

This paper concerns numerical computation of a fourth order eigenvalue problem. We first show the well-posedness of the source problem. An interior penalty discontinuous Galerkin method ($C^0$IPG) using Lagrange elements is proposed and its convergence is studied. The method is then used to compute the eigenvalues. We show that the method is spectrally correct and prove the optimal convergence. Numerical examples are presented to validate the theory.

In the paper, we develop and analyze a new mass-preserving splitting domain decomposition method over multiple sub-domains for solving parabolic equations. The domain is divided into non-overlapping multi-bock sub-domains. On the interfaces of sub-domains, the interface fluxes are computed by the semi-implicit (explicit) flux scheme. The solutions and fluxes in the interiors of sub-domains are computed by the splitting one-dimensional implicit solution-flux coupled scheme. The important feature is that the proposed scheme is mass conservative over multiple non-overlapping sub-domains. Analyzing the mass-preserving S-DDM scheme is difficult over non-overlapping multi-block sub-domains due to the combination of the splitting technique and the domain decomposition at each time step. We prove theoretically that our scheme satisfies conservation of mass over multi-block non-overlapping sub-domains and it is unconditionally stable. We further prove the convergence and obtain the error estimate in $L^2$-norm. Numerical experiments confirm theoretical results.

In this paper, we propose a uniformly convergent adaptive finite element method with hybrid basis (AFEM-HB) for the discretization of singularly perturbed nonlinear eigenvalue problems under constraints with applications in Bose-Einstein condensation (BEC) and quantum chemistry. We begin with the time-independent Gross-Pitaevskii equation and show how to reformulate it into a singularly perturbed nonlinear eigenvalue problem under a constraint. Matched asymptotic approximations for the problem are reviewed to confirm the asymptotic behaviors of the solutions in the boundary/interior layer regions. By using the normalized gradient flow, we propose an adaptive finite element with hybrid basis to solve the singularly perturbed nonlinear eigenvalue problem. Our basis functions and the mesh are chosen adaptively to the small parameter ε. Extensive numerical results are reported to show the uniform convergence property of our method. We also apply the AFEM-HB to compute the ground and excited states of BEC with box/harmonic/optical lattice potential in the semiclassical regime (0<ε≪1). In addition, we give a detailed error analysis of our AFEM-HB to a simpler singularly perturbed two point boundary value problem, show that our method has a minimum uniform convergence order $\mathcal{O}$(1/$(NlnN)^\frac{2}{3}$).

Nonnegative directional splittings of anisotropic diffusion operators in the divergence form are investigated. Conditions are established for nonnegative directional splittings to hold in a neighborhood of an arbitrary interior point. The result is used to construct monotone finite difference schemes for the boundary value problem of anisotropic diffusion operators. It is shown that such a monotone scheme can be constructed if the underlying diffusion matrix is continuous on the closure of the physical domain and symmetric and uniformly positive definite on the domain, the mesh spacing is sufficiently small, and the size of finite difference stencil is sufficiently large. An upper bound for the stencil size is obtained, which is determined completely by the diffusion matrix. Loosely speaking, the more anisotropic the diffusion matrix is, the larger stencil is required. An exception is the situation with a strictly diagonally dominant diffusion matrix where a three-by-three stencil is sufficient for the construction of a monotone finite difference scheme. Numerical examples are presented to illustrate the theoretical findings.

A high-order finite difference scheme has been developed to approximate the spatial derivative terms present in the unsteady Poisson-Nernst-Planck (PNP) equations and incompressible Navier-Stokes (NS) equations. Near the wall the sharp solution profiles are resolved by using the combined compact difference (CCD) scheme developed in five-point stencil. This CCD scheme has a sixth-order accuracy for the second-order derivative terms while a seventh-order accuracy for the first-order derivative terms. PNP-NS equations have been also transformed to the curvilinear coordinate system to study the effects of channel shapes on the development of electroosmotic flow. In this study, the developed scheme has been analyzed rigorously through the modified equation analysis. In addition, the developed method has been computationally verified through four problems which are amenable to their own exact solutions. The electroosmotic flow details in planar and wavy channels have been explored with the emphasis on the formation of Coulomb force. Significance of different forces resulting from the pressure gradient, diffusion and Coulomb origins on the convective electroosmotic flow motion is also investigated in detail.

A uniaxial perfectly matched layer (PML) method is proposed for solving the scattering problem with multiple cavities. By virtue of the integral representation of the scattering field, we decompose the problem into a system of single-cavity scattering problems which are coupled with Dirichlet-to-Neumann maps. A PML is introduced to truncate the exterior domain of each cavity such that the computational domain does not intersect those for other cavities. Based on a posteriori error estimates, an adaptive finite element algorithm is proposed to solve the coupled system. The novelty of the proposed method is that its computational complexity is comparable to that for solving uncoupled single-cavity problems. Numerical experiments are presented to demonstrate the efficiency of the adaptive PML method.