We investigate the hydrodynamic interactions of spherical colloidal nano particles and nano tetrahedra near a planar wall by means of molecular dynamics (MD) simulations of rigid particles within an all-atom solvent. For both spherical and nano-tetrahedral particles, we find that the parallel and perpendicular components of the local diffusion coefficient and viscosity, show good agreement with hydrodynamic theory of Faxén and Brenner. This provides further evidence that low perturbations from sphericality of a nanoparticle’s shape has little influence on its local diffusive behaviour, and that for this particular case, the continuum theory fluid dynamics is valid even down to molecular scales.

This paper explores the discrete singular convolution method for Hamiltonian PDEs. The differential matrices corresponding to two delta type kernels of the discrete singular convolution are presented analytically, which have the properties of high-order accuracy, bandlimited structure and thus can be excellent candidates for the spatial discretizations for Hamiltonian PDEs. Taking the nonlinear Schrödinger equation and the coupled Schrödinger equations for example, we construct two symplectic integrators combining this kind of differential matrices and appropriate symplectic time integrations, which both have been proved to satisfy the square conservation laws. Comprehensive numerical experiments including comparisons with the central finite difference method, the Fourier pseudospectral method, the wavelet collocation method are given to show the advantages of the new type of symplectic integrators.

The Douglas-Rachford and Peaceman-Rachford splitting methods are common choices for temporal discretizations of evolution equations. In this paper we combine these methods with spatial discretizations fulfilling some easily verifiable criteria. In the setting of linear dissipative evolution equations we prove optimal convergence orders, simultaneously in time and space. We apply our abstract results to dimension splitting of a 2D diffusion problem, where a finite element method is used for spatial discretization. To conclude, the convergence results are illustrated with numerical experiments.

We present a new high order method in space and time for solving the wave equation, based on a new interpretation of the “Modified Equation” technique. Indeed, contrary to most of the works, we consider the time discretization before the space discretization. After the time discretization, an additional biharmonic operator appears, which can not be discretized by classical finite elements. We propose a new Discontinuous Galerkin method for the discretization of this operator, and we provide numerical experiments proving that the new method is more accurate than the classical Modified Equation technique with a lower computational burden.

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 (C0IPG) 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.

The Cubic-Polynomial Interpolation scheme has been developed and applied to many practical simulations. However, it seems the existing Cubic-Polynomial Interpolation scheme are restricted to uniform rectangular meshes. Consequently, this scheme has some limitations to problems in irregular domains. This paper will extend the Cubic-Polynomial Interpolation scheme to triangular meshes by using some spline interpolation techniques. Numerical examples are provided to demonstrate the accuracy of the proposed schemes.

The lattice Boltzmann method (LBM) for multicomponent immiscible fluids is applied to the simulations of solid-fluid mixture flows including spherical or non-spherical particles in a square pipe at Reynolds numbers of about 100. A spherical solid particle is modeled by a droplet with strong interfacial tension and large viscosity, and consequently there is no need to track the moving solid-liquid boundary explicitly. Nonspherical (discoid, flat discoid, and biconcave discoid) solid particles are made by applying artificial forces to the spherical droplet. It is found that the spherical particle moves straightly along a stable position between the wall and the center of the pipe (the Segré-Silberberg effect). On the other hand, the biconcave discoid particle moves along a periodic helical path around the center of the pipe with changing its orientation, and the radius of the helical path and the polar angle of the orientation increase as the hollow of the concave becomes large.

In this paper, a computational model for the natural state of an inextensible capsule has been successfully combined with a spring model of the capsule membrane to simulate the motion of the capsule in two-dimensional shear flow. Besides the viscosity ratio of the internal fluid and external fluid of the capsule, the natural state also plays a role for having the transition between two well known motions, tumbling and tank-treading (TT) with the long axis oscillates about a fixed inclination angle (a swinging mode), when varying the shear rate. Between tumbling and tank-treading, the intermittent behavior has been obtained for the capsule with a biconcave rest shape. The estimated critical value of the swelling ratio for having the intermittent transition behavior is less than 0.7, i.e., the capsules with rest shape closer to a full disk do not have the intermittent behavior in shear flow. The intermittent dynamics of the capsule in the transition region is a mixture of tumbling and TT with a swinging mode. Just like the motion of TT with a swing mode, which can be viewed as a tank-treading with an incomplete tumbling, the membrane tank-treads backward and forward within a small range during the tumbling motion.

We present a multi-phase image segmentation method based on the histogram of the Gabor feature space, which consists of a set of Gabor-filter responses with various orientations, scales and frequencies. Our model replaces the error function term in the original fuzzy region competition model with squared 2-Wasserstein distance function, which is a metric to measure the distance of two histograms. The energy functional is minimized by alternative minimization method and the existence of closed-form solutions is guaranteed when the exponent of the fuzzy membership term being 1 or 2. We test our model on both simple synthetic texture images and complex natural images with two or more phases. Experimental results are shown and compared to other recent results.

We study the simulation of specular reflection in a level set method implementation for wavefront propagation in high frequency acoustics using WENO spatial operators. To implement WENO efficiently and maintain convergence rate, a rectangular grid is used over the physical space. When the physical domain does not conform to the rectangular grid, appropriate boundary conditions to represent reflection must be derived to apply at grid locations that are not coincident with the reflecting boundary. A related problem is the extraction of the normal vectors to the boundary, which are required to formulate the reflection condition. A separate level set method is applied to pre-compute the boundary normals which are then stored for use in the wavefront method. Two approaches to handling the reflection boundary condition are proposed and studied: one uses an approximation to the boundary location, and the other uses a local reflection principle. The second method is shown to produce superior results.

The statistical error associated with sampling in the DSMC method can be categorized as type I and II, which are caused by the incorrect rejection and acceptance of the null hypothesis, respectively. In this study, robust global and local automatic steady state detection methods were developed based on an ingenious method based purely on the statistics and kinetics of particles. The key concept is built upon probabilistic automatic reset sampling (PARS) to minimize the type II error caused by incorrect acceptance of the samples that do not belong to the steady state. The global steady state method is based on a relative standard variation of collisional invariants, while the local steady state method is based on local variations in the distribution function of particles at each cell. In order to verify the capability of the new methods, two benchmark cases — the one-dimensional shear-driven Couette flow and the two-dimensional high speed flow past a vertical wall—were extensively investigated. Owing to the combined effects of the automatic detection and local reset sampling, the local steady state detection method yielded a substantial gain of 30-36% in computational cost for the problem studied. Moreover, the local reset feature outperformed the automatic detection feature in overall computational savings.

In this paper we present a fast and accurate numerical algorithm for the computation of hyperspherical Bessel functions of large order and real arguments. For the hyperspherical Bessel functions of closed type, no stable algorithm existed so far due to the lack of a backwards recurrence. We solved this problem by establishing a relation to Gegenbauer polynomials. All our algorithms are written in C and are publicly available at Github [https://github.com/lesgourg/class_public]. A Python wrapper is available upon request.

A computational study on the enhancement of the second harmonic generation (SHG) in one-dimensional (1D) photonic crystals is presented. The mathematical model is derived from a nonlinear system of Maxwell’s equations, which partly overcomes the shortcoming of some existing models based on the undepleted pump approximation. We designed an iterative scheme coupled with the finite element method which can be applied to simulate the SHG in one dimensional nonlinear photonic band gap structures in our previous work. For the case that the nonlinearity is strong which is desirable to enhance the conversion efficiency, a continuation method is introduced to ensure the convergence of the iterative procedure. The convergence of our method is fast. Numerical experiments also indicate the conversion efficiency of SHG can be significantly enhanced when the frequencies of the fundamental and the second harmonic wave are tuned at the photonic band edges. The maximum total conversion efficiency available reaches more than 50% in all the cases studied.

In this study, we present a new numerical model for crystal growth in a vertical solidification system. This model takes into account the buoyancy induced convective flow and its effect on the crystal growth process. The evolution of the crystal growth interface is simulated using the phase-field method. A semi-implicit lattice kinetics solver based on the Boltzmann equation is employed to model the unsteady incompressible flow. This model is used to investigate the effect of furnace operational conditions on crystal growth interface profiles and growth velocities. For a simple case of macroscopic radial growth, the phase-field model is validated against an analytical solution. The numerical simulations reveal that for a certain set of temperature boundary conditions, the heat transport in the melt near the phase interface is diffusion dominant and advection is suppressed.

We propose an implicit finite-difference method to study the time evolution of the director field of a nematic liquid crystal under the influence of an electric field with weak anchoring at the boundary. The scheme allows us to study the dynamics of transitions between different director equilibrium states under varying electric field and anchoring strength. In particular, we are able to simulate the transition to excited states of odd parity, which have previously been observed in experiments, but so far only analyzed in the static case.

Particle dynamics in a turbulent channel flow is considered. The effects of particle concentration and Reynolds number on the particle velocity statistics are investigated. Four different particle response times, τ+=1, 5, 30 and 100, are examined for three different Reynolds numbers, Re*=200, 360 and 790 (based on channel height and friction velocity). The particle concentration evolves with time and statistics obtained during three different sampling periods might be distinctly different. The mean and fluctuating particle velocities are substantially affected both by the particle response time and by the Reynolds number of the flow.

The paper addresses the construction of a non spurious mixed spectral finite element (FE) method to problems in the field of computational aeroacoustics. Based on a computational scheme for the conservation equations of linear acoustics, the extension towards convected wave propagation is investigated. In aeroacoustic applications, the mean flow effects can have a significant impact on the generated sound field even for smaller Mach numbers. For those convective terms, the initial spectral FE discretization leads to non-physical, spurious solutions. Therefore, a regularization procedure is proposed and qualitatively investigated by means of discrete eigenvalues analysis of the discrete operator in space. A study of convergence and an application of the proposed scheme to simulate the flow induced sound generation in the process of human phonation underlines stability and validity.

We propose a new semi-implicit level set approach to a class of curvature dependent flows. The method generalizes a recent algorithm proposed for the motion by mean curvature where the interface is updated by solving the Rudin-Osher-Fatemi (ROF) model for image regularization. Our proposal is general enough so that one can easily extend and apply the method to other curvature dependent motions. Since the derivation is based on a semi-implicit time discretization, this suggests that the numerical scheme is stable even using a time-step significantly larger than that of the corresponding explicit method. As an interesting application of the numerical approach, we propose a new variational approach for extracting limit cycles in dynamical systems. The resulting algorithm can automatically detect multiple limit cycles staying inside the initial guess with no condition imposed on the number nor the location of the limit cycles. Further, we also propose in this work an Eulerian approach based on the level set method to test if the limit cycles are stable or unstable.

We analyze the Lattice Boltzmann method for the simulation of fluctuating hydrodynamics by Adhikari et al. [Europhys. Lett., 71 (2005), 473-479] and find that it shows excellent agreement with theory even for small wavelengths as long as a stationary system is considered. This is in contrast to other finite difference and older lattice Boltzmann implementations that show convergence only in the limit of large wavelengths. In particular cross correlators vanish to less than 0.5%. For larger mean velocities, however, Galilean invariance violations manifest themselves.

In event-driven algorithms for simulation of diffusing, colliding, and reacting particles, new positions and events are sampled from the cumulative distribution function (CDF) of a probability distribution. The distribution is sampled frequently and it is important for the efficiency of the algorithm that the sampling is fast. The CDF is known analytically or computed numerically. Analytical formulas are sometimes rather complicated making them difficult to evaluate. The CDF may be stored in a table for interpolation or computed directly when it is needed. Different alternatives are compared for chemically reacting molecules moving by Brownian diffusion in two and three dimensions. The best strategy depends on the dimension of the problem, the length of the time interval, the density of the particles, and the number of different reactions.