Due to α radioactive decay Pu is vulnerable to aging. The behavior of He in Pu is the foundation for understanding Pu self-radiation damage aging. Molecular dynamics technique is performed to investigate the behavior of defects, the interaction between He and defects, the processes of initial nucleation and growth of He bubble and the dependence of He bubble on the macroscopical properties of Pu. Modified embedded atom method, Morse pair potential and the Lennard-Jones pair potential are used for describing the interactions of Pu-Pu, Pu-He and He-He, respectively. The main calculated results show that He atoms can combine with vacancies to form Hevacancy cluster (i.e., the precursor of He bubble) during the process of self-radiation as a result of high binding energy of an interstitial He atom to vacancy; He bubble’s growth can be dominated by the mechanism of punching out of dislocation loop; the swelling induced by He bubble is very small; grain boundaries give rise to an energetically more favorable zone for the interstitial He atom and self-interstitial atom accumulation than for vacancy accumulation; the process of He release can be identified as the formation of release channel induced by the cracking of He bubble and surface structure.

We present a well-posed and discretely stable perfectly matched layer for the anisotropic (and isotropic) elastic wave equations without first re-writing the governing equations as a first order system. The new model is derived by the complex coordinate stretching technique. Using standard perturbation methods we show that complex frequency shift together with a chosen real scaling factor ensures the decay of eigen-modes for all relevant frequencies. To buttress the stability properties and the robustness of the proposed model, numerical experiments are presented for anisotropic elastic wave equations. The model is approximated with a stable node-centered finite difference scheme that is second order accurate both in time and space.

We show how to apply convolution quadrature (CQ) to approximate the time domain electric field integral equation (EFIE) for electromagnetic scattering. By a suitable choice of CQ, we prove that the method is unconditionally stable and has the optimal order of convergence. Surprisingly, the resulting semi discrete EFIE is dispersive and dissipative, and we analyze this phenomena. Finally, we present numerical results supporting and extending our convergence analysis.

We present a three dimensional preconditioned implicit free-surface capture scheme on tetrahedral grids. The current scheme improves our recently reported method [10] in several aspects. Specifically, we modified the original eigensystem by applying a preconditioning matrix so that the new eigensystem is virtually independent of density ratio, which is typically large for practical two-phase problems. Further, we replaced the explicit multi-stage Runge-Kutta method by a fully implicit Euler integration scheme for the Navier-Stokes (NS) solver and the Volume of Fluids (VOF) equation is now solved with a second order Crank-Nicolson implicit scheme to reduce the numerical diffusion effect. The preconditioned restarted Generalized Minimal RESidual method (GMRES) is then employed to solve the resulting linear system. The validation studies show that with these modifications, the method has improved stability and accuracy when dealing with large density ratio two-phase problems.

In this paper we study Bénard-Marangoni convection in confined containers where a thin fluid layer is heated from below. We consider containers with circular, square and hexagonal cross-sections. For Marangoni numbers close to the critical Marangoni number, the flow patterns are dominated by the appearance of the well-known hexagonal convection cells. The main purpose of this computational study is to explore the possible patterns the system may end up in for a given set of parameters. In a series of numerical experiments, the coupled fluid-thermal system is started with a zero initial condition for the velocity and a random initial condition for the temperature. For a given set of parameters we demonstrate that the system can end up in more than one state. For example, the final state of the system may be dominated by a steady convection pattern with a fixed number of cells, however, the same system may occasionally end up in a steady pattern involving a slightly different number of cells, or it may end up in a state where most of the cells are stationary, while one or more cells end up in an oscillatory state. For larger aspect ratio containers, we are also able to reproduce dislocations in the convection pattern, which have also been observed experimentally. It has been conjectured that such imperfections (e.g., a localized star-like pattern) are due to small irregularities in the experimental setup (e.g., the geometry of the container). However, we show, through controlled numerical experiments, that such phenomena may appear under otherwise ideal conditions. By repeating the numerical experiments for the same non-dimensional numbers, using a different random initial condition for the temperature in each case, we are able to get an indication of how rare such events are. Next, we study the effect of symmetrizing the initial conditions. Finally, we study the effect of selected geometry deformations on the resulting convection patterns.

The symmetric energy-conserved splitting FDTD scheme developed in is a very new and efficient scheme for computing the Maxwell’s equations. It is based on splitting the whole Maxwell’s equations and matching the x-direction and y-direction electric fields associated to the magnetic field symmetrically. In this paper, we make further study on the scheme for the 2D Maxwell’s equations with the PEC boundary condition. Two new energy-conserved identities of the symmetric EC-S-FDTD scheme in the discrete H1-norm are derived. It is then proved that the scheme is uncondi-tionally stable in the discrete H1-norm. By the new energy-conserved identities, the super-convergence of the symmetric EC-S-FDTD scheme is further proved that it is of second order convergence in both time and space steps in the discrete H1-norm. Numerical experiments are carried out and confirm our theoretical results.

We investigate the ultra weak variational formulation (UWVF) of the 2-D Helmholtz equation using a new choice of basis functions. Traditionally the UWVF basis functions are chosen to be plane waves. Here, we instead use first kind Bessel functions. We compare the performance of the two bases. Moreover, we show that it is possible to use coupled plane wave and Bessel bases in the same mesh. As test cases we shall consider propagating plane and evanescent waves in a rectangular domain and a singular 2-D Helmholtz problem in an L-shaped domain.

As a spatially extended dissipative system with strong nonlinearity the radio-frequency (rf) dielectric-barrier discharges (DBDs) at atmospheric pressure possess complex spatiotemporal nonlinear behaviors. In this paper, the time-domain nonlinear behaviors of rf DBD in atmospheric argon are studied numerically by a one-dimensional fluid model. Simulation results show that, under appropriate controlling parameters, the rf DBD can undergo a transition from single-period state to chaos through period doubling bifurcation with increasing discharge time, i.e., the regular periodic oscillation and chaos can coexist in a long time series of the atmospheric-pressure rf DBD. With increasing applied voltage amplitude, the duration of the periodic oscillation reduces gradually and chaotic zone increases, and finally the whole discharge series becomes completely chaotic state. This is different from conventional period doubling route to chaos. Moreover, the spatial characteristics of rf period-doubling discharge and chaos, as well as the parameter range of various discharge behaviors occurring are also investigated in this paper.

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.

We are concerned with a model of ionic polymer-metal composite (IPMC) materials that consists of a coupled system of the Poisson and Nernst-Planck equations, discretized by means of the finite element method (FEM). We show that due to the transient character of the problem it is efficient to use adaptive algorithms that are capable of changing the mesh dynamically in time. We also show that due to large qualitative and quantitative differences between the two solution components, it is efficient to approximate them on different meshes using a novel adaptive multimesh hp-FEM. The study is accompanied with numerous computations and comparisons of the adaptive multimesh hp-FEM with several other adaptive FEM algorithms.

A review is presented on our recent Vlasov-Fokker-Planck (VFP) simulation code development and applications for high-power laser-plasma interactions. Numerical schemes are described for solving the kinetic VFP equation with both electron-electron and electron-ion collisions in one-spatial and two-velocity (1D2V) coordinates. They are based on the positive and flux conservation method and the finite volume method, and these two methods can insure the particle number conservation. Our simulation code can deal with problems in high-power laser/beam-plasma interactions, where highly non-Maxwellian electron distribution functions usually develop and the widely-used perturbation theories with the weak anisotropy assumption of the electron distribution function are no longer in point. We present some new results on three typical problems: firstly the plasma current generation in strong direct current electric fields beyond Spitzer-Härm’s transport theory, secondly the inverse bremsstrahlung absorption at high laser intensity beyond Langdon’s theory, and thirdly the heat transport with steep temperature and/or density gradients in laser-produced plasma. Finally, numerical parameters, performance, the particle number conservation, and the energy conservation in these simulations are provided.

The Schrödinger equation defines the dynamics of quantum particles which has been an area of unabated interest in physics. We demonstrate how simple transformations of the Schrödinger equation leads to a coupled linear system, whereby each diagonal block is a high frequency Helmholtz problem. Based on this model, we derive indefinite Helmholtz model problems with strongly varying wavenumbers. We employ the iterative approach for their solution. In particular, we develop a preconditioner that has its spectrum restricted to a quadrant (of the complex plane) thereby making it easily invertible by multigrid methods with standard components. This multigrid preconditioner is used in conjunction with suitable Krylov-subspace methods for solving the indefinite Helmholtz model problems. The aim of this study is to report the feasibility of this preconditioner for the model problems. We compare this idea with the other prevalent preconditioning ideas, and discuss its merits. Results of numerical experiments are presented, which complement the proposed ideas, and show that this preconditioner may be used in an automatic setting.

In this paper, a reduced morphological transformation model with spatially dependent composition and elastic modulus is considered. The parareal in time al-gorithm introduced by Lions et al. is developed for longer-time simulation. The fine solver is based on a second-order scheme in reciprocal space, and the coarse solver is based on a multi-model backward Euler scheme, which is fast and less expensive. Numerical simulations concerning the composition with a random noise and a discontinuous curve are performed. Some microstructure characteristics at very low temperature are obtained by a variable temperature technique.

The coherent states approximation for one-dimensional multi-phased wave functions is considered in this paper. The wave functions are assumed to oscillate on a characteristic wave length 0(ε) with ε ≪ 1. A parameter recovery algorithm is first developed for single-phased wave function based on a moment asymptotic analysis. This algorithm is then extended to multi-phased wave functions. If cross points or caustics exist, the coherent states approximation algorithm based on the parameter recovery will fail in some local regions. In this case, we resort to the windowed Fourier transform technique, and propose a composite coherent states approximation method. Numerical experiments show that the number of coherent states derived by the proposed method is much less than that by the direct windowed Fourier transform technique.

This paper further considers weighted essentially non-oscillatory (WENO) and Hermite weighted essentially non-oscillatory (HWENO) finite volume methods as limiters for Runge-Kutta discontinuous Galerkin (RKDG) methods to solve problems involving nonlinear hyperbolic conservation laws. The application discussed here is the solution of 3-D problems on unstructured meshes. Our numerical tests again demonstrate this is a robust and high order limiting procedure, which simultaneously achieves high order accuracy and sharp non-oscillatory shock transitions.

In this contribution, we introduce numerical continuation methods and bifurcation theory, techniques which find their roots in the study of dynamical systems, to the problem of tracing the parameter dependence of bound and resonant states of the quantum mechanical Schrödinger equation. We extend previous work on the subject [1] to systems of coupled equations.

Bound and resonant states of the Schrödinger equation can be determined through the poles of the S-matrix, a quantity that can be derived from the asymptotic form of the wave function. We introduce a regularization procedure that essentially transforms the S-matrix into its inverse and improves its smoothness properties, thus making it amenable to numerical continuation. This allows us to automate the process of tracking bound and resonant states when parameters in the Schrödinger equation are varied. We have applied this approach to a number of model problems with satisfying results.

This paper studies the numerical simulations for the Cahn-Hilliard equation which describes a phase separation phenomenon. The numerical simulation of the Cahn-Hilliard model needs very long time to reach the steady state, and therefore large time-stepping methods become useful. The main objective of this work is to construct the unconditionally energy stable finite difference scheme so that the large time steps can be used in the numerical simulations. The equation is discretized by the central difference scheme in space and fully implicit second-order scheme in time. The proposed scheme is proved to be unconditionally energy stable and mass-conservative. An error estimate for the numerical solution is also obtained with second order in both space and time. By using this energy stable scheme, an adaptive time-stepping strategy is proposed, which selects time steps adaptively based on the variation of the free energy against time. The numerical experiments are presented to demonstrate the effectiveness of the adaptive time-stepping approach.

We introduce and study a parallel domain decomposition algorithm for the simulation of blood flow in compliant arteries using a fully-coupled system of nonlinear partial differential equations consisting of a linear elasticity equation and the incompressible Navier-Stokes equations with a resistive outflow boundary condition. The system is discretized with a finite element method on unstructured moving meshes and solved by a Newton-Krylov algorithm preconditioned with an overlapping restricted additive Schwarz method. The resistive outflow boundary condition plays an interesting role in the accuracy of the blood flow simulation and we provide a numerical comparison of its accuracy with the standard pressure type boundary condition. We also discuss the parallel performance of the implicit domain decomposition method for solving the fully coupled nonlinear system on a supercomputer with a few hundred processors.

In this article, we consider a domain consisting of two cavities linked by a hole of small size. We derive a numerical method to compute an approximation of the eigenvalues of an elliptic operator without refining in the neighborhood of the hole. Several convergence rates are obtained and illustrated by numerical simulations.

A multi-hierarchy simulation model aiming magnetic reconnection studies is developed and improved in which macroscopic and microscopic physics are computed consistently and simultaneously. Macroscopic physics is solved by mag-netohydrodynamics (MHD) algorithm, while microscopic dynamics is expressed by particle-in-cell (PIC) algorithm. The multi-hierarchy model relies on the domain decomposition method, and macro- and micro-hierarchies are interlocked smoothly by hand-shake scheme. As examination, plasma flow injection is simulated in the multi-hierarchy model. It is observed that plasmas flow from a macro-hierarchy to a micro-hierarchy across the magnetic field smoothly and continuously.