The local one-dimensional multisymplectic scheme (LOD-MS) is developed for the three-dimensional (3D) Gross-Pitaevskii (GP) equation in Bose-Einstein condensates. The idea is originated from the advantages of multisymplectic integrators and from the cheap computational cost of the local one-dimensional (LOD) method. The 3D GP equation is split into three linear LOD Schrödinger equations and an exactly solvable nonlinear Hamiltonian ODE. The three linear LOD Schrödinger equations are multisymplectic which can be approximated by multisymplectic integrator (MI). The conservative properties of the proposed scheme are investigated. It is mass-preserving. Surprisingly, the scheme preserves the discrete local energy conservation laws and global energy conservation law if the wave function is variable separable. This is impossible for conventional MIs in nonlinear Hamiltonian context. The numerical results show that the LOD-MS can simulate the original problems very well. They are consistent with the numerical analysis.

Multiscale modelling is a powerful technique, which allows for computational efficiency while retaining small-scale details when they are essential for understanding a finer behaviour of the studied system. In the case of materials modelling, one of the effective multiscaling concepts is domain partitioning, which implies the existence of an explicit interface between various material descriptions, for instance atomistic and continuum regions. When dynamic material behaviour is considered, the major problem for this technique is dealing with reflections of high frequency waves from the interface separating two scales. In this article, a new method is suggested, which overcomes this problem for the case of magnetisation dynamics. The introduction of a damping band at the interface between scales, which absorbs high frequency waves, is suggested. The idea is verified using a number of one-dimensional examples with fine/coarse scale discretisation of a continuum problem of spin wave propagation. This work is the first step towards establishing a reliable atomistic/continuum multiscale transition for the description of the evolution of magnetic properties of ferromagnets.

We propose a mathematically rigorous method to measure the spontaneous curvature of a bilayer membrane by molecular dynamics (MD) simulation, which provides description of the molecular mechanisms that cause the spontaneous curvature. As a main result, for the membrane setup investigated, the spontaneous curvature is proved to be a constant plus twice the mean curvature of the membrane in its tensionless ground state. The spontaneous curvature due to the built-in transbilayer asymmetry of the membrane in terms of lipid shape is studied by the proposed method. A linear dependence of the spontaneous curvature with respect to the head-bead diameter difference and the lipid mixing ratio is discovered. The consistency with the theoretical results provides evidence supporting the validity of our method.

In this paper, an immersed interface method is presented to simulate the dynamics of inextensible interfaces in an incompressible flow. The tension is introduced as an augmented variable to satisfy the constraint of interface inextensibility and the resulting augmented system is solved by the GMRES method. In this work, the arclength of the interface is locally and globally conserved as the enclosed region undergoes deformation. The forces at the interface are calculated from the configuration of the interface and the computed augmented variable, and then applied to the fluid through the related jump conditions. The governing equations are discretized on a MAC grid via a second-order finite difference scheme which incorporates jump contributions and solved by the conjugate gradient Uzawa-type method. The proposed method is applied to several examples including the deformation of a liquid capsule with inextensible interfaces in a shear flow. Numerical results reveal that both the area enclosed by interface and arclength of interface are conserved well simultaneously. These provide further evidence on the capability of the present method to simulate incompressible flows involving inextensible interfaces.

An alternate BGK type formulation of the Enskog equation has been recently proposed. It was shown that the new model has a valid H-theorem and correct thermal conductivity. We propose Lattice Boltzmann (LB) formulation of this new Enskog-BGK model. The molecular nature of the model is verified in case of shear flow by comparing the predicted normal stress behavior by the current model with the prediction of molecular dynamics simulations. We extend the model for multiphase flow by incorporating attractive part as Vlasov type force. To validate multiphase formulation, the results of 3D simulations of a condensing bubble in a periodic box are presented.

In this work, we introduce an IMEX discontinuous Galerkin solver for the weakly compressible isentropic Euler equations. The splitting needed for the IMEX temporal integration is based on the recently introduced reference solution splitting [32, 52], which makes use of the incompressible solution. We show that the overall method is asymptotic preserving. Numerical results show the performance of the algorithm which is stable under a convective CFL condition and does not show any order degradation.

Recent studies on applications of the lattice Boltzmann method (LBM) and the finite-difference lattice Boltzmann method (FDLBM) to velocity slip simulations are mostly on one-dimensional (1D) problems such as a shear flow between parallel plates. Applications to a 2D problem may raise new issues. The author performed numerical simulations of rotational slip flow in coaxial cylinders as an example of 2D problem. Two types of 2D models were used. The first were multi-speed FDLBM models proposed by the author. The second was a standard LBM, the D2Q9 model. The simulations were performed applying a finite difference scheme to both the models. The study had two objectives. The first was to investigate the accuracies of LBM and FDLBM on applications to rotational slip flow. The second was to obtain an experience on application of the cylindrical coordinate system. The FDLBM model with 8 directions and the D2Q9 model showed an anisotropic flow pattern when the relaxation time constant or the Knudsen number was large. The FDLBM model with 24 directions showed accurate results even at large Knudsen numbers.

Consider the scattering of a time-harmonic acoustic incident wave by a bounded, penetrable, and isotropic elastic solid, which is immersed in a homogeneous compressible air or fluid. The paper concerns the numerical solution for such an acoustic-elastic interaction problem in three dimensions. An exact transparent boundary condition (TBC) is developed to reduce the problem equivalently into a boundary value problem in a bounded domain. The perfectly matched layer (PML) technique is adopted to truncate the unbounded physical domain into a bounded computational domain. The well-posedness and exponential convergence of the solution are established for the truncated PML problem by using a PML equivalent TBC. An a posteriori error estimate based adaptive finite element method is developed to solve the scattering problem. Numerical experiments are included to demonstrate the competitive behavior of the proposed method.

This paper presents a parallel algorithm for finding the smallest eigenvalue of a family of Hankel matrices that are ill-conditioned. Such matrices arise in random matrix theory and require the use of extremely high precision arithmetic. Surprisingly, we find that a group of commonly-used approaches that are designed for high efficiency are actually less efficient than a direct approach for this class of matrices. We then develop a parallel implementation of the algorithm that takes into account the unusually high cost of individual arithmetic operations. Our approach combines message passing and shared memory, achieving near-perfect scalability and high tolerance for network latency. We are thus able to find solutions for much larger matrices than previously possible, with the potential for extending this work to systems with greater levels of parallelism. The contributions of this work are in three areas: determination that a direct algorithm based on the secant method is more effective when extreme fixed-point precision is required than are the algorithms more typically used in parallel floating-point computations; the particular mix of optimizations required for extreme precision large matrix operations on a modern multi-core cluster, and the numerical results themselves.

This paper develops Runge-Kutta PK -based central discontinuous Galerkin (CDG) methods with WENO limiter for the one- and two-dimensional special relativistic hydrodynamical (RHD) equations, K = 1,2,3. Different from the non-central DG methods, the Runge-Kutta CDG methods have to find two approximate solutions defined on mutually dual meshes. For each mesh, the CDG approximate solutions on its dual mesh are used to calculate the flux values in the cell and on the cell boundary so that the approximate solutions on mutually dual meshes are coupled with each other, and the use of numerical flux will be avoided. The WENO limiter is adaptively implemented via two steps: the “troubled” cells are first identified by using a modified TVB minmod function, and then the WENO technique is used to locally reconstruct new polynomials of degree (2K+1) replacing the CDG solutions inside the “troubled” cells by the cell average values of the CDG solutions in the neighboring cells as well as the original cell averages of the “troubled” cells. Because the WENO limiter is only employed for finite “troubled” cells, the computational cost can be as little as possible. The accuracy of the CDG without the numerical dissipation is analyzed and calculation of the flux integrals over the cells is also addressed. Several test problems in one and two dimensions are solved by using our Runge-Kutta CDG methods with WENO limiter. The computations demonstrate that our methods are stable, accurate, and robust in solving complex RHD problems.

A coupled model, capable of simulating transonic flow, solid heat conduction, species transport, and gas radiation, is developed that provides better computational treatment of infrared radiation from hot exhaust nozzles. The modeling of gas radiation is based on a statistical narrow-band correlated-k analysis, whose parameters are deduced from the HITEMP line-by-line database. To improve computational efficiency, several methods are employed. A mixed analytical-numerical algorithm is described for the stiffness of the two-equation turbulence model and an alternating direction implicit pretreatment for the ill-conditioned matrix appearing in the coupled problem of flow and solid heat conduction. Moreover, an improved multigrid method and a symmetry plane treatment of the radiation transfer-energy equations are also introduced. Four numerical simulations are given to confirm the efficiency and accuracy of the numerical method. Finally, an account of the aerothermodynamics and infrared characteristics for two types of nozzles are presented. The infrared radiation intensity of the Chevron ejecting nozzle is clearly smaller than that of the common axisymmetric ejecting nozzle. All computations can be performed on a personal computer.

In the paper, we focus on atom diffusion behavior in Ni-based superalloys, which have important applications in the aero-industry. Specifically, the expressions of the key physical parameter – transition rate (jump rate) in the diffusion can be given from the diffusion theory in solids and the kinetic Monte Carlo (KMC) method, respectively. The transition rate controls the diffusion process and is directly related to the energy of vacancy formation and the energy of migration of atom from density functional theory (DFT). Moreover, from the KMC calculations, the diffusion coefficients for Ni and Al atoms in the γ phase (Ni matrix) and the γʹ phase (intermetallic compound Ni3Al) of the superalloy have been obtained. We propose a strategy of time stepping to deal with the multi-time scale issues. In addition, the influence of temperature and Al concentration on diffusion in dilute alloys is also reported.

In this paper the numerical solution of the two-dimensional sine-Gordon equation is studied. Split local artificial boundary conditions are obtained by the operator splitting method. Then the original problem is reduced to an initial boundary value problem on a bounded computational domain, which can be solved by the finite difference method. Several numerical examples are provided to demonstrate the effectiveness and accuracy of the proposed method, and some interesting propagation and collision behaviors of the solitary wave solutions are observed.

In this paper, we study the Camassa-Holm equation and the Degasperis-Procesi equation. The two equations are in the family of integrable peakon equations, and both have very rich geometric properties. Based on these geometric structures, we construct the geometric numerical integrators for simulating their soliton solutions. The Camassa-Holm equation and the Degasperis-Procesi equation have many common properties, however they also have the significant difference, for example there exist the shock wave solutions for the Degasperis-Procesi equation. By using the symplectic Fourier pseudo-spectral integrator, we simulate the peakon solutions of the two equations. To illustrate the smooth solitons and shock wave solutions of the DP equation, we use the splitting technique and combine the composition methods. In the numerical experiments, comparisons of these two kinds of methods are presented in terms of accuracy, computational cost and invariants preservation.

The bubble packing method can generate high-quality node sets in simple and complex domains. However, its efficiency remains to be improved. This study is a part of an ongoing effort to introduce several acceleration schemes to reduce the cost of simulation. Firstly, allow the viscosity coefficient c in the bubble governing equations to change according the coordinate of the bubble which are defined separately as odd and normal bubbles, and meanwhile with the saw-shape relationship with time or iterations. Then, in order to relieve the over crowded initial bubble placement, two coefficients w1 and w2 are introduced to modify the insertion criterion. The range of those two coefficients are discussed to be w1 = 1, w2 ∈ [0.5,0.8]. Finally, a self-adaptive termination condition is logically set when the stable system equilibrium is achieved. Numerical examples illustrate that the computing cost can significantly decrease by roughly 80% via adopting various combination of proper schemes (except the uniform placement example), and the average qualities of corresponding Delaunay triangulation substantially exceed 0.9. It shows that those strategies are efficient and can generate a node set with high quality.

The Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state is the superconducting phase for which the Cooper pairs have a non-zero total momentum, depending on the splitting of the Fermi surface sheets for electrons with opposite spin. In infinite systems the momentum is a continuous function of the temperature. In this paper, we have shown how the finite size of the system, through the discretized geometry of the Fermi surface, affects the physical properties of the FFLO state by introducing discontinuities in the Cooper pair momentum. Our calculation in an isotropic system show that the superconducting state with two opposite Cooper pair momenta is more stable than state with one momentum also in nano-size systems, where finite size effects play a crucial role.

In plasma physics domain, the electron transport is described with the Fokker-Planck-Landau equation. The direct numerical solution of the kinetic equation is usually intractable due to the large number of independent variables. That is why we propose in this paper a new model whose derivation is based on an angular closure in the phase space and retains only the energy of particles as kinetic dimension. To find a solution compatible with physics conditions, the closure of the moment system is obtained under a minimum entropy principle. This model is proved to satisfy the fundamental properties like a H theorem. Moreover an entropic discretization in the velocity variable is proposed on the semi-discrete model. Finally, we validate on numerical test cases the fundamental properties of the full discrete model.

Spectral element methods on simplicial meshes, say TSEM, show both the advantages of spectral and finite element methods, i.e., spectral accuracy and geometrical flexibility. We present aTSEM solver of the two-dimensional (2D) incompressible Navier-Stokes equations, with possible extension to the 3D case. It uses a projection method in time and piecewise polynomial basis functions of arbitrary degree in space. The so-called Fekete-Gauss TSEM is employed,i.e., Fekete (resp. Gauss) points of the triangle are used as interpolation (resp. quadrature) points. For the sake of consistency, isoparametric elements are used to approximate curved geometries. The resolution algorithm is based on an efficient Schur complement method, so that one only solves for the element boundary nodes. Moreover, the algebraic system is never assembled, therefore the number of degrees of freedom is not limiting. An accuracy study is carried out and results are provided for classical benchmarks: the driven cavity flow, the flow between eccentric cylinders and the flow past a cylinder.

In this paper we describe a new pseudo-spectral method to solve numerically two and three-dimensional nonlinear diffusion equations over unbounded domains, taking Hermite functions, sinc functions, and rational Chebyshev polynomials as basis functions. The idea is to discretize the equations by means of differentiation matrices and to relate them to Sylvester-type equations by means of a fourth-order implicit-explicit scheme, being of particular interest the treatment of three-dimensional Sylvester equations that we make. The resulting method is easy to understand and express, and can be implemented in a transparent way by means of a few lines of code. We test numerically the three choices of basis functions, showing the convenience of this new approach, especially when rational Chebyshev polynomials are considered.

This paper introduces a two-stage model for multi-channel image segmentation, which is motivated by minimal surface theory. Indeed, in the first stage, we acquire a smooth solution u from a convex variational model related to minimal surface property and different data fidelity terms are considered. This minimization problem is solved efficiently by the classical primal-dual approach. In the second stage, we adopt thresholding to segment the smoothed image u. Here, instead of using K-means to determine the thresholds, we propose a more stable hill-climbing procedure to locate the peaks on the 3D histogram of u as thresholds, in the meantime, this algorithm can also detect the number of segments. Finally, numerical results demonstrate that the proposed method is very robust against noise and superior to other image segmentation approaches.