In the semiclassical regime, solutions to the time-dependent Schrödinger equation for molecular dynamics are highly oscillatory. The number of grid points required for resolving the oscillations may become very large even for simple model problems, making solution on a grid intractable. Asymptotic methods like Gaussian beams can resolve the oscillations with little effort and yield good approximations when the atomic nuclei are heavy and the potential is smooth. However, when the potential has variations on a small length-scale, quantum phenomena become important. Then asymptotic methods are less accurate. The two classes of methods perform well in different parameter regimes. This opens for hybrid methods, using Gaussian beams where we can and finite differences where we have to. We propose a new method for treating the coupling between the finite difference method and Gaussian beams. The new method reduces the needed amount of overlap regions considerably compared to previous methods, which improves the efficiency.

The stability behavior of the Leipholz’s type of laminated box columns with nonsymmetric lay-ups resting on elastic foundation is investigated using the finite element method. Based on the kinematic assumptions consistent with the Vlasov beam theory, a formal engineering approach of the mechanics of the laminated box columns with symmetric and nonsymmetric lay-ups is presented. The extended Hamilton’s principle is employed to obtain the elastic stiffness and mass matrices, the Rayleigh damping and elastic foundation matrices, the geometric stiffness matrix due to distributed axial force, and the load correction stiffness matrix accounting for the uniformly distributed nonconservative forces. The evaluation procedures for the critical values of divergence and flutter loads with/without internal and external damping effects are briefly presented. Numerical examples are carried out to validate the present theory with respect to the previously published results. Especially, the influences of the fiber angle change and damping on the divergence and flutter loads of the laminated box columns are parametrically investigated.

This article is devoted to analyze some ambiguities coming from a class of sediment transport models. The models under consideration are governed by the coupling between the shallow-water and the Exner equations. Since the PDE system turns out to be an hyperbolic system in non conservative form, ambiguities may occur as soon as the solution contains shock waves. To enforce a unique definition of the discontinuous solutions, we adopt the path-theory introduced by Dal Maso, LeFLoch and Murat [18]. According to the path choices, we exhibit several shock definitions and we prove that a shock with a constant propagation speed and a given left state may connect an arbitrary right state. As a consequence, additional assumptions (coming from physical considerations or other arguments) must be chosen to enforce a unique definition. Moreover, we show that numerical ambiguities may still exist even when a path is chosen to select the system's solution.

The lattice Boltzmann method (LBM) can gain a great amount of performance benefit by taking advantage of graphics processing unit (GPU) computing, and thus, the GPU, or multi-GPU based LBM can be considered as a promising and competent candidate in the study of large-scale fluid flows. However, the multi-GPU based lattice Boltzmann algorithm has not been studied extensively, especially for simulations of flow in complex geometries. In this paper, through coupling with the message passing interface (MPI) technique, we present an implementation of multi-GPU based LBM for fluid flow through porous media as well as some optimization strategies based on the data structure and layout, which can apparently reduce memory access and completely hide the communication time consumption. Then the performance of the algorithm is tested on a one-node cluster equipped with four Tesla C1060 GPU cards where up to 1732 MFLUPS is achieved for the Poiseuille flow and a nearly linear speedup with the number of GPUs is also observed.

Seventh-order hybrid cell-edge and cell-node dissipative compact scheme (HDCS-E8T7) is extended to a new implicit large eddy simulation named HILES on stretched and curvilinear meshes. Although the conception of HILES is similar to that of monotone integrated LES (MILES), i.e., truncation error of the discretization scheme itself is employed to model the effects of unresolved scales, HDCS-E8T7 is a new high-order finite difference scheme, which can eliminate the surface conservation law (SCL) errors and has inherent dissipation. The capability of HILES is tested by solving several benchmark cases. In the case of flow past a circular cylinder, the solutions of HILES fulfilling the SCL have good agreement with the corresponding experiment data, however, the flowfield is gradually contaminated when the SCL error is enlarged. With the help of fulling the SCL, ability of HILES for handling complex geometry has been enhanced. The numerical solutions of flow over delta wing demonstrate the potential of HILES in simulating turbulent flow on complex configuration.

Red blood cells (RBCs) are very important due to their role of oxygen transport from lungs. As the malaria parasite grows in the malaria-infected red blood cells (IRBCs), the properties of the cells change. In the present work, the oxygen uptake by RBCs and IRBCs at the pulmonary capillaries is simulated using a numerical technique based on the two-dimensional immersed interface method. The results for the oxygen uptake by a stationary single RBC have fair agreements with the previously reported results. The numerical results show that the malaria infection could significantly cause deterioration on the oxygen uptake by red blood cells. The results also suggest that the oxygen uptake by individual stationary RBC/IRBC would not be significantly affected by the neighboring cells provided the separation distance is about the dimension of the cell. Furthermore, it appears that the oxygen uptake by both RBCs and IRBCs is dominated by mass diffusion over the convection although the Peclet number is of the order of unity.

Based on two-grid discretization, a simplified parallel iterative finite element method for the simulation of incompressible Navier-Stokes equations is developed and analyzed. The method is based on a fixed point iteration for the equations on a coarse grid, where a Stokes problem is solved at each iteration. Then, on overlapped local fine grids, corrections are calculated in parallel by solving an Oseen problem in which the fixed convection is given by the coarse grid solution. Error bounds of the approximate solution are derived. Numerical results on examples of known analytical solutions, lid-driven cavity flow and backward-facing step flow are also given to demonstrate the effectiveness of the method.

The local RBFs based collocation methods (LRBFCM) is presented to solve two-dimensional incompressible Navier-Stokes equations. In avoiding the ill-conditioned problem, the weight coefficients of linear combination with respect to the function values and its derivatives can be obtained by solving low-order linear systems within local supporting domain. Then, we reformulate local matrix in the global and sparse matrix. The obtained large sparse linear systems can be directly solved instead of using more complicated iterative method. The numerical experiments have shown that the developed LRBFCM is suitable for solving the incompressible Navier-Stokes equations with high accuracy and efficiency.

The Ellipsoidal Statistical model (ES-model) and the Shakhov model (Smodel) were constructed to correct the Prandtl number of the original BGK model through the modification of stress and heat flux. With the introduction of a new parameter to combine the ES-model and S-model, a generalized kinetic model can be developed. This new model can give the correct Navier-Stokes equations in the continuum flow regime. Through the adjustment of the new parameter, it provides abundant dynamic effect beyond the ES-model and S-model. Changing the free parameter, the physical performance of the new model has been tested numerically. The unified gas kinetic scheme (UGKS) is employed for the study of the new model. In transition flow regime, many physical problems, i.e., the shock structure and micro-flows, have been studied using the generalized model. With a careful choice of the free parameter, good results can be achieved for most test cases. Due to the property of the Boltzmann collision integral, the new parameter in the generalized kinetic model cannot be fully determined. It depends on the specific problem. Generally speaking, the Smodel predicts more accurate numerical solutions in most test cases presented in this paper than the ES-model, while ES-model performs better in the cases where the flow is mostly driven by temperature gradient, such as a channel flow with large boundary temperature variation at high Knudsen number.

This paper presents an efficient method to calculate the displacement and stress fields in an isotropic elastic half-space having a hemispherical pit and being subject to gravity. The method is semi-analytical and takes advantage of the axisymmetry of the problem. The Boussinesq potentials are used to obtain an analytical solution in series form, which satisfies the equilibrium equations of elastostatics, traction-free boundary conditions on the infinite plane surface and decaying conditions at infinity. The boundary conditions on the free surface of the pit are then imposed numerically, by minimising a quadratic functional of surface elastic energy. The minimisation yields a symmetric and positive definite linear system of equations for the coefficients of the series, whose particular block structure allows its solution in an efficient and robust way. The convergence of the series is verified and the obtained semi-analytical solution is then evaluated, providing numerical results. The method is validated by comparing the semi-analytical solution with the numerical results obtained using a commercial finite element software.

In this paper, an improved singular boundary method (SBM), viewed as one kind of modified method of fundamental solution (MFS), is firstly applied for the numerical analysis of two-dimensional (2D) Stokes flow problems. The key issue of the SBM is the determination of the origin intensity factor used to remove the singularity of the fundamental solution and its derivatives. The new contribution of this study is that the origin intensity factors for the velocity, traction and pressure are derived, and based on that, the SBM formulations for 2D Stokes flow problems are presented. Several examples are provided to verify the correctness and robustness of the presented method. The numerical results clearly demonstrate the potentials of the present SBM for solving 2D Stokes flow problems.

Numerical simulations of unsteady gas flows are studied on the basis of Gas-Kinetic Unified Algorithm (GKUA) from rarefied transition to continuum flow regimes. Several typical examples are adopted. An unsteady flow solver is developed by solving the Boltzmann model equations, including the Shakhov model and the Rykov model etc. The Rykov kinetic equation involving the effect of rotational energy can be transformed into two kinetic governing equations with inelastic and elastic collisions by integrating the molecular velocity distribution function with the weight factor on the energy of rotational motion. Then, the reduced velocity distribution functions are devised to further simplify the governing equation for one- and two-dimensional flows. The simultaneous equations are numerically solved by the discrete velocity ordinate (DVO) method in velocity space and the finite-difference schemes in physical space. The time-explicit operator-splitting scheme is constructed, and numerical stability conditions to ascertain the time step are discussed. As the application of the newly developed GKUA, several unsteady varying processes of one- and two-dimensional flows with different Knudsen number are simulated, and the unsteady transport phenomena and rarefied effects are revealed and analyzed. It is validated that the GKUA solver is competent for simulations of unsteady gas dynamics covering various flow regimes.

In this work, we investigate wave propagation through a zero index meta-material (ZIM) waveguide embedded with triangular dielectric defects. We provide a theoretical guidance on how to achieve total reflection and total transmission (i.e., cloaking) by adjusting the defect sizes and/or permittivities of the defects. Our work provides a systematical way in manipulating wave propagation through ZIM in addition to the widely studied dielectric defects with cylindrical and rectangular geometries.

In this paper, a Cauchy problem of two-dimensional heat conduction equation is investigated. This is a severely ill-posed problem. Based on the solution of Cauchy problem of two-dimensional heat conduction equation, we propose to solve this problem by modifying the kernel, which generates a well-posed problem. Error estimates between the exact solution and the regularized solution are given. We provide a numerical experiment to illustrate the main results.

This study investigates the applicability of the singular boundary method (SBM), a recent developed meshless boundary collocation method, for the analysis of two-dimensional (2D) thin structural problems. The troublesome nearly-singular kernels, which are crucial in the applications of SBM to thin shapes, are dealt with efficiently by using a non-linear transformation technique. Promising SBM results with only a small number of boundary nodes are obtained for thin structures with the thickness-to-length ratio is as small as 1E-9, which is sufficient for modeling most thin layered coating systems as used in smart materials and micro-electro-mechanical systems. The advantages, disadvantages and potential applications of the proposed method, as compared with the finite element (FEM) and boundary element methods (BEM), are also discussed.

In this paper, we present a superconvergence result for the bi-k degree time-space fully discontinuous finite element of first-order hyperbolic problems. Based on the element orthogonality analysis (EOA), we first obtain the optimal convergence order of discontinuous Galerkin finite element solution. Then we use orthogonality correction technique to prove a superconvergence result at right Radau points, which is higher one order than the optimal convergence rate. Finally, numerical results are presented to illustrate the theoretical analysis.

This paper continues the senior author’s previous investigation of the slowly rotating Timoshenko beam in a horizontal plane whose movement is controlled by the angular acceleration of the disk of the driving motor into which the beam is rigidly clamped. It was shown before that this system preserves the total energy. We consider the problem of stability of the system after introducing a particular type of damping. We show that the energy of only part of the system vanishes. We illustrate obtained solution with the critical case of the infinite value of the damping coefficient.

Frame theory, which contains wavelet analysis and Gabor analysis, has become a powerful tool for many applications of mathematics, engineering and quantum mechanics. The study of extension principles of Bessel sequences to frames is important in frame theory. This paper studies transformations on Bessel sequences to generate frames and Riesz bases in terms of operators and scalability. Some characterizations of operators that mapping Bessel sequences to frames and Riesz bases are given. We introduce the definitions of F-scalable and P-scalable Bessel sequences. F-scalability and P-scalability of Bessel sequences are discussed in this paper, then characterizations of scalings of F-scalable or P-scalable Bessel sequences are established. Finally, a perturbation result on F-scalable Bessel sequences is derived.

Aiming at complex configuration and large deformation, an efficient hybrid method for dynamic mesh generation is presented in this paper, which is based on Radial Basis Functions (RBFs) and Delaunay graph mapping. Based on the computational mesh, a set of very coarse grid named as background grid is generated firstly, and then the computational mesh can be located at the background grid by Delaunay graph mapping technique. After that, the RBFs method is applied to deform the background grid by choosing partial mesh points on the boundary as the control points. Finally, Delaunay graph mapping method is used to relocate the computational mesh by employing area or volume weight coefficients. By applying different dynamic mesh methods to a moving NACA0012 airfoil, it can be found that the RBFs-Delaunay graph mapping hybrid method is as accurate as RBFs and is as efficient as Delaunay graph mapping technique. Numerical results show that the dynamic meshes for all test cases including one two-dimensional (2D) and two three-dimensional (3D) problems with different complexities, can be generated in an accurate and efficient manner by using the present hybrid method.

In this paper, we consider a singularly perturbed convection-diffusion problem. The problem involves two small parameters that gives rise to two boundary layers at two endpoints of the domain. For this problem, a non-monotone finite element methods is used. A priori error bound in the maximum norm is obtained. Based on the a priori error bound, we show that there exists Bakhvalov-type mesh that gives optimal error bound of (N−2) which is robust with respect to the two perturbation parameters. Numerical results are given that confirm the theoretical result.