A lattice Kinetic Monte Carlo (KMC) approach is considered to study the statistical properties of the diffusion of Pt atom clusters on a Pt(111) surface. The interatomic potential experienced by the diffusing atoms is calculated by the embedded atom method and the hopping barrier for the allowed atomic movements are calculated using the Nudged Elastic Band method. The diffusion coefficient is computed for various cluster sizes and system temperatures. The obtained results are in agreement with the ones obtained in previous experimental and theoretical works. A simple scaling argument is proposed for the size dependence of the diffusion coefficient’s pre-factor. A detailed statistical analysis of the event by event KMC dynamics reveals two important and co-existing mechanisms for the diffusion of the cluster’s center of mass. At low temperatures (below T = 400K) the dominating mechanism responsible for the displacement of the cluster’s center of mass is the periphery (or edge) diffusion of the atoms. At high temperatures (above T = 800K) the dissociation and recombination of the clusters becomes more and more important.

We present an efficient and robust method for stress wave propagation problems (second order hyperbolic systems) having discontinuities directly in their second order form. Due to the numerical dispersion around discontinuities and lack of the inherent dissipation in hyperbolic systems, proper simulation of such problems are challenging. The proposed idea is to denoise spurious oscillations by a post-processing stage from solutions obtained from higher-order grid-based methods (e.g., high-order collocation or finite-difference schemes). The denoising is done so that the solutions remain higher-order (here, second order) around discontinuities and are still free from spurious oscillations. For this purpose, improved Tikhonov regularization approach is advised. This means to let data themselves select proper denoised solutions (since there is no pre-assumptions about regularized results). The improved approach can directly be done on uniform or non-uniform sampled data in a way that the regularized results maintenance continuous derivatives up to some desired order. It is shown how to improve the smoothing method so that it remains conservative and has local estimating feature. To confirm effectiveness of the proposed approach, finally, some one and two dimensional examples will be provided. It will be shown how both the numerical (artificial) dispersion and dissipation can be controlled around discontinuous solutions and stochastic-like results.

The numerical solution of blow-up problems for nonlinear wave equations on unbounded spatial domains is considered. Applying the unified approach, which is based on the operator splitting method, we construct the efficient nonlinear local absorbing boundary conditions for the nonlinear wave equation, and reduce the nonlinear problem on the unbounded spatial domain to an initial-boundary-value problem on a bounded domain. Then the finite difference method is used to solve the reduced problem on the bounded computational domain. Finally, a broad range of numerical examples are given to demonstrate the effectiveness and accuracy of our method, and some interesting propagation and behaviors of the blow-up problems for nonlinear wave equations are observed.

Here we investigate the kinematic transports of the defects in the nematic liquid crystal system by numerical experiments. The model is a shear flow case of the viscoelastic continuummodel simplified fromthe Ericksen-Leslie system. The numerical experiments are carried out by using a difference method. Based on these numerical experiments we find some interesting and important relationships between the kinematic transports and the characteristics of the flow. We present the development and interaction of the defects. These results are partly consistent with the observation from the experiments. Thus this scheme illustrates, to some extent, the kinematic effects of the defects.

Arterial diseases such as aneurysm and stenosis may result from the mechanical and/or morphological change of an arterial wall structure and correspondingly altered hemodynamics. The development of a 3D computational model of blood flow can be useful to study the hemodynamics in major blood vessels and may provide an insight into the noninvasive technique to detect arterial diseases in early stage. In this paper, we present a three-dimensional model of blood flow in the aorta, which is based on the immersed boundary method to describe the interaction of blood flow with the aortic wall. Our simulation results show that the hysteresis loop is evident in the pressure-diameter relationship of the normal aorta when the arterial wall is considered to be viscoelastic. In addition, it is shown that flow patterns and pressure distributions are altered in response to the change of aortic morphology.

In this paper, we propose two initialization techniques for the lattice Boltzmann method. The first one is based on the theory of asymptotic analysis developed in [M. Junk and W.-A. Yong, Asymptotic Anal., 35(2003)]. By selecting consistent macroscopic quantities, this initialization leads to the second-order convergence for both velocity and pressure. Another one is an improvement of the consistent initial conditions proposed in [R. W. Mei, L.-S. Luo, P. Lallemand and D. d’Humières, Comput. Fluids, 35(2006)]. The improvement involves a modification of the collision term and a reconstruction step. Numerical examples confirm the accuracy and efficiency of our techniques.

We define and investigate, via numerical analysis, a one dimensional toy-model of a cloud chamber. An energetic quantum particle, whose initial state is a superposition of two identical wave packets with opposite average momentum, interacts during its evolution and exchanges (small amounts of) energy with an array of localized spins. Triggered by the interaction with the environment, the initial superposition state turns into an incoherent sum of two states describing the following situation: or the particle is going to the left and a large number of spins on the left side changed their states, or the same is happening on the right side. This evolution is reminiscent of what happens in a cloud chamber where a quantum particle, emitted as a spherical wave by a radioactive source, marks its passage inside a supersaturated vapour-chamber in the form of a sequence of small liquid bubbles arranging themselves around a possible classical trajectory of the particle.

We propose a numerical procedure to extend to full aperture the acoustic far-field pattern (FFP) when measured in only few observation angles. The reconstruction procedure is a multi-step technique that combines a total variation regularized iterative method with the standard Tikhonov regularized pseudo-inversion. The proposed approach distinguishes itself from existing solution methodologies by using an exact representation of the total variation which is crucial for the stability and robustness of Newton algorithms. We present numerical results in the case of two-dimensional acoustic scattering problems to illustrate the potential of the proposed procedure for reconstructing the full aperture of the FFP from very few noisy data such as backscattering synthetic measurements.

A novel method for boundary constrained tetrahedral mesh generation is proposed based on Advancing Front Technique (AFT) and conforming Delaunay triangulation. Given a triangulated surface mesh, AFT is firstly applied to mesh several layers of elements adjacent to the boundary. The rest of the domain is then meshed by the conforming Delaunay triangulation. The non-conformal interface between two parts of meshes are adjusted. Mesh refinement and mesh optimization are then preformed to obtain a more reasonable-sized mesh with better quality. Robustness and quality of the proposed method is shown. Convergence proof of each stage as well as the whole algorithm is provided. Various numerical examples are included as well as the quality of the meshes.

We introduce a new multigrid method to study the lattice statics model arising from nanoindentation. A constrained Cauchy-Born elasticity model is used as the coarse-grid operator. This method accelerates the relaxation process and considerably reduces the computational cost. In particular, it saves quite a bit when dislocations nucleate and move, as demonstrated by the simulation results.

The paper aims to develop an effective preconditioner and conduct the convergence analysis of the corresponding preconditioned GMRES for the solution of discrete problems originating from multi-group radiation diffusion equations. We firstly investigate the performances of the most widely used preconditioners (ILU(k) and AMG) and their combinations (Bco and Bco), and provide drawbacks on their feasibilities. Secondly, we reveal the underlying complementarity of ILU(k) and AMG by analyzing the features suitable for AMG using more detailed measurements on multiscale nature of matrices and the effect of ILU(k) on multiscale nature. Moreover, we present an adaptive combined preconditioner Bcoα involving an improved ILU(0) along with its convergence constraints. Numerical results demonstrate that Bcoα-GMRES holds the best robustness and efficiency. At last, we analyze the convergence of GMRES with combined preconditioning which not only provides a persuasive support for our proposed algorithms, but also updates the existing estimation theory on condition numbers of combined preconditioned systems.

A domain decomposition based spectral collocation method is proposed for numerically solving Lane-Emden equations, which are frequently encountered in mathematical physics and astrophysics. Compared with the existing methods, this method requires less computational cost and is particularly suitable for long-term computation. The related error estimates are also established, indicating the spectral accuracy of the method. The numerical performance and efficiency of the method are illustrated by several numerical experiments.

We report kinetic Monte-Karlo (KMC) simulation of self-assembled synthesis of nanocrystals by physical vapor deposition (PVD), which is one of most flexible, efficient, and clean techniques to fabricate nanopatterns. In particular, self-assembled arrays of nanocrystals can be synthesized by PVD. However size, shape and density of self-assembled nanocrystals are highly sensitive to the process conditions such as duration of deposition, temperature, substrate material, etc. To efficiently synthesize nanocrystalline arrays by PVD, the process control factors should be understood in detail. KMC simulations of film deposition are an important tool for understanding the mechanisms of film deposition. In this paper, we report a KMC modeling that explicitly represents PVD synthesis of self-assembled nanocrystals. We study how varying critical process parameters such as deposition rate, duration, temperature, and substrate type affect the lateral 2D morphologies of self-assembled metallic islands on substrates, and compare our results with experimentally observed surface morphologies generated by PVD. Our simulations align well with experimental results reported in the literature.

This work concerns multiple-scattering problems for time-harmonic equations in a reference generic media. We consider scatterers that can be sources, obstacles or compact perturbations of the reference media. Our aim is to restrict the computational domain to small compact domains containing the scatterers. We use Robin-to-Robin (RtR) operators (in the most general case) to express boundary conditions for the interior problem. We show that one can always factorize the RtR map using only operators defined using single-scatterer problems. This factorization is based on a decomposition of the diffracted field, on the whole domain where it is defined. Assuming that there exists a good method for solving single-scatterer problems, it then gives a convenient way to compute RtR maps for a random number of scatterers.

We propose a new multiscale method that couples molecular dynamics simulations (MD) at the atomic scale and finite element simulations (FE) at the continuum regime. By constructing the mass matrix and stiffness matrix dependent on coarsening of grids, we find a general form of the equations of motion for the atomic and continuum regions. In order to improve the simulation at finite temperatures, we propose a low-pass phonon filter near the interface between the atomic and continuum regions, which is transparent for low frequency phonons, but dampens the high frequency phonons.

Robust optimization is an approach for the design of a mechanical structure which takes into account the uncertainties of the design variables. It requires at each iteration the evaluation of some robust measures of the objective function and the constraints. In a previous work, the authors have proposed a method which efficiently generates a design of experiments with respect to the design variable uncertainties to compute the robust measures using the polynomial chaos expansion. This paper extends the proposed method to the case of the robust optimization. The generated design of experiments is used to build a surrogate model for the robust measures over a certain trust region. This leads to a trust region optimization method which only requires one evaluation of the design of experiments per iteration (single loop method). Unlike other single loop methods which are only based on a first order approximation of robust measure of the constraints and which does not handle a robust measure for the objective function, the proposed method can handle any approximation order and any choice for the robust measures. Some numerical experiments based on finite element functions are performed to show the efficiency of the method.

Density functional theory combined with the Grüneisen approximation is used to calculate the thermal properties of single-walled boron nanotubes (BNTs). The specific heat and thermal expansion are investigated. The thermal expansion coefficient of the BNT is found to be significantly correlated with tube size and chirality. A remarkable thermal contraction is found at small tube diameters. These results indicate that BNTs would have potential applications in sensors, actuators, and memory materials.

In this paper a three-step scheme is applied to solve the Camassa-Holm (CH) shallow water equation. The differential order of the CH equation has been reduced in order to facilitate development of numerical scheme in a comparatively smaller grid stencil. Here a three-point seventh-order spatially accurate upwinding combined compact difference (CCD) scheme is proposed to approximate the firstorder derivative term. We conduct modified equation analysis on the CCD scheme and eliminate the leading discretization error terms for accurately predicting unidirectional wave propagation. The Fourier analysis is carried out as well on the proposed numerical scheme to minimize the dispersive error. For preserving Hamiltonians in Camassa- Holm equation, a symplecticity conserving time integrator has been employed. The other main emphasis of the present study is the use of u–P–α formulation to get nondissipative CH solution for peakon-antipeakon and soliton-anticuspon head-on wave collision problems.

We investigate the critical properties of the Ising S = 1/2 and S = 1 model on (3,4,6,4) and (34,6) Archimedean lattices. The system is studied through the extensive Monte Carlo simulations. We calculate the critical temperature as well as the critical point exponents γ/ν, β/ν, and ν basing on finite size scaling analysis. The calculated values of the critical temperature for S = 1 are kBTC/J=1.590(3), and kBTC/J=2.100(4) for (3,4,6,4) and (34,6) Archimedean lattices, respectively. The critical exponents β/ν, γ/ν, and 1/ν, for S=1 are β/ν=0.180(20), γ/ν=1.46(8), and 1/ν=0.83(5), for (3,4,6,4) and 0.103(8), 1.44(8), and 0.94(5), for (34,6) Archimedean lattices. Obtained results differ from the Ising S = 1/2 model on (3,4,6,4), (34,6) and square lattice. The evaluated effective dimensionality of the system for S = 1 are Deff=1.82(4), for (3,4,6,4), and Deff = 1.64(5) for (34,6).

Applicability of Feynman path integral approach to numerical simulations of quantum dynamics of an electron in real time domain is examined. Coherent quantum dynamics is demonstrated with one dimensional test cases (quantum dot models) and performance of the Trotter kernel as compared with the exact kernels is tested. Also, a novel approach for finding the ground state and other stationary sates is presented. This is based on the incoherent propagation in real time. For both approaches the Monte Carlo grid and sampling are tested and compared with regular grids and sampling. We asses the numerical prerequisites for all of the above.