Preconditioning techniques for iterative solvers in the Discrete Sources Method

Different preconditioning techniques for the iterative method MinRes as solver for the Discrete Sources Method (DSM) are presented. This semi-analytical method is used for light scattering computations by particles in the Mie scattering regime. Its numerical schema includes a linear least-squares problem commonly solved using the QR decomposition method. This could be the subject of numerical difficulties and instabilities for very large particles or particles with extreme geometry. In these cases, we showed that iterative methods with preconditioning techniques can provide a satisfying solution.In our previous paper, we studied four different iterative solvers (RGMRES, BiCGStab, BiCGStab(l), and MinRes) considering the performance and the accuracy of a solution. Here, we study several preconditioning techniques for the MinRes method for a variety of oblate and prolate spheroidal particles of different size and geometrical aspect ratio. Using preconditioning techniques we highly accelerated the iterative process especially for particles with a higher aspect ratio.     

Efficient solution strategy for the semi-implicit discontinuous Galerkin discretization of the Navier-Stokes equations

We deal with the numerical solution of the system of the compressible Navier–Stokes equations with the aid of the interior penalty Galerkin method. We employ a semi-implicit time discretization which leads to the solution of a sequence of linear algebraic systems. We develop an efficient strategy for the solution of these systems. It is based on a simple adaptive technique for the choice of the time step and a relatively weak stopping criterion for iterative linear algebraic solvers. The presented numerical experiments show that the proposed strategy is efficient for steady-state problems using various grids, polynomial degrees of approximations and flow regimes. Finally, we apply this strategy with a minor modification to an unsteady flow.     

Incoherent and coherent backscattering of light by a layer of densely packed random medium

The problem of light scattering by a layer of densely packed discrete random medium is considered. The theory of light scattering by systems of nonspherical particles is applied to derive equations corresponding to incoherent (diffuse) and interference parts of radiation reflected from the medium. A solution of the system of linear equations describing light scattering by a system of particles is represented by iteration. It is shown that the symmetry properties of the T-matrices and of the translation coefficients for the vector Helmholtz harmonics lead to the reciprocity relation for an arbitrary iteration. This relation is applied to consider the backscattering enhancement phenomenon. Equations expressing the incoherent and interference parts of reflected light from statistically homogeneous and isotropic plane-parallel layer of medium are given. In the exact backscattering direction the relation between incoherent and interference parts is identical to that of sparse media.     

The T-matrix technique for calculations of scattering properties of ensembles of randomly oriented particles with different size

We develop a modification of the T-matrix method that allows efficient studies of scattering properties of ensembles of independent irregular particles of different size. The advantage of the modification is quick calculations using the so-called shape-matrices (Sh-matrices), which allow more rapid calculations of scattering by particles of different size and can be used for averaging scattering properties over particle size. To illustrate the advantage we calculate the scattering-angle dependence of the intensity and degree of linear polarization of ensembles of cubes and Chebyshev particles of different size using both the new and traditional methods. Our time savings in calculating scattering properties for the particles with the new methodology is approximately a factor of ten when calculating scattering properties of one hundred of the same type of particles with different size parameter. As can be anticipated, increasing the size interval results in a smoothing of the structure of the photometric curves and a decrease in the linear polarization.     

Particle levitation and laboratory scattering

Measurements of light scattering from aerosol particles can provide a non-intrusive in situ method for characterising particle size distributions, composition, refractive index, phase and morphology. When coupled with techniques for isolating single particles, considerable information on the evolution of the properties of a single particle can be gained during changes in environmental conditions or chemical processing. Electrostatic, acoustic and optical techniques have been developed over many decades for capturing and levitating single particles. In this review, we will focus on studies of particles in the Mie size regime and consider the complimentarity of electrostatic and optical techniques for levitating particles and elastic and inelastic light scattering methods for characterising particles. In particular, we will review the specific advantages of establishing a single-beam gradient force optical trap (optical tweezers) for manipulating single particles or arrays of particles. Recent developments in characterising the nature of the optical trap, in applying elastic and inelastic light scattering measurements for characterising trapped particles, and in manipulating particles will be considered.     

A Schur complement formulation for solving free-boundary,Stefan problems of phase change

A Schur complement formulation that utilizes a linear iterative solver is derived to solve a free-boundary, Stefan problem describing steady-state phase change via the Isotherm–Newton approach, which employs Newton’s method to simultaneously and efficiently solve for both interface and field equations. This formulation is tested alongside more traditional solution strategies that employ direct or iterative linear solvers on the entire Jacobian matrix for a two-dimensional sample problem that discretizes the field equations using a Galerkin finite-element method and employs a deforming-grid approach to represent the melt–solid interface. All methods demonstrate quadratic convergence for sufficiently accurate Newton solves, but the two approaches utilizing linear iterative solvers show better scaling of computational effort with problem size. Of these two approaches, the Schur formulation proves to be more robust, converging with significantly smaller Krylov subspaces than those required to solve the global system of equations. Further improvement of performance are made through approximations and preconditioning of the Schur complement problem. Hence, the new Schur formulation shows promise as an affordable, robust, and scalable method to solve free-boundary, Stefan problems. Such models are employed to study a wide array of applications, including casting, welding, glass forming, planetary mantle and glacier dynamics, thermal energy storage, food processing, cryosurgery, metallurgical solidification, and crystal growth.     

"New-version-fast-multipole-method" accelerated electrostatic interactions in biomolecular systems

In this paper, we present an efficient and accurate numerical algorithm for calculating the electrostatic interactions in biomolecular systems. In our scheme, a boundary integral equation (BIE) approach is applied to discretize the linearized Poisson-Boltzmann (PB) equation. The resulting integral formulas are well conditioned for single molecule cases as well as for systems with more than one macromolecule, and are solved efficiently using Krylov subspace based iterative methods such as generalized minimal residual (GMRES) or bi-conjugate gradients stabilized (BiCGStab) methods. In each iteration, the convolution type matrix-vector multiplications are accelerated by a new version of the fast multipole method (FMM). The implemented algorithm is asymptotically optimal O(N) both in CPU time and memory usage with optimized prefactors. Our approach enhances the present computational ability to treat electrostatics of large scale systems in protein-protein interactions and nano particle assembly processes. Applications including calculating the electrostatics of the nicotinic acetylcholine receptor (nAChR) and interactions between protein Sso7d and DNA are presented.     

Preconditioning based on Calderon’s formulae for periodic fast multipole methods for Helmholtz’ equation

Solution of periodic boundary value problems is of interest in various branches of science and engineering such as optics, electromagnetics and mechanics. In our previous studies we have developed a periodic fast multipole method (FMM) as a fast solver of wave problems in periodic domains. It has been found, however, that the convergence of the iterative solvers for linear equations slows down when the solutions show anomalies related to the periodicity of the problems. In this paper, we propose preconditioning schemes based on Calderon’s formulae to accelerate convergence of iterative solvers in the periodic FMM for Helmholtz’ equations. The proposed preconditioners can be implemented more easily than conventional ones. We present several numerical examples to test the performance of the proposed preconditioners. We show that the effectiveness of these preconditioners is definite even near anomalies.     

Light scattering by multilayered axisymmetric particles: Solution of the problem by the separation of variables method

A new solution to the problem of light scattering by multilayered particles possessing axial symmetry is obtained. Two methods are applied for this purpose. One is the separation of variables method with expansion of fields in terms of spherical wave functions, and the other is a novel approach based on the separation of fields into axisymmetric and nonaxisymmetric parts and on the choice of specific scalar potentials for each of them. A specific feature of the new solution is that the dimension of truncated linear algebraic systems used for determining unknown expansion coefficients of fields does not increase with an increasing number of layers. Using double-and three-layer spheroidal and Chebyshev particles of different shape and size as examples, the domain of applicability of the solution presented is compared with that of the solution previously obtained by the extended boundary conditions method. Except for nearly spherical particles, the solution presented is shown to be more favorable than the previously obtained solution.     

Laser‐induced Breakdown Detection (LIBD) for the Highly Sensitive Quantification of Aquatic Colloids. Part II: Experimental Setup of LIBD and Applications

Laser‐induced Breakdown Detection (LIBD) enables the concentration and size of aquatic nano‐particles (colloids), in the range of 10–1000 nm and from about 1 ng/L (ppt) up to some mg/L (ppm), to be determined. Such particles, which are frequently encountered in aquatic systems, cannot be detected using methods based on laser light scattering or obscuration or if detection is possible, then only at a comparably low level of accuracy. The method of Laser‐induced Breakdown Detection uses a high‐energy pulsed laser beam to selectively generate a plasma (dielectric breakdown) on particles. The method is based on non‐linear optics and allows for the determination of both mean particle size and concentration in aqueous samples. Practically, this method is non‐invasive, sample preparation is not required, and measurement can take place online. This second part of the double publication describes the experimental basics as well as the latest developments in the field of LIBD. Furthermore, it shows examples of practical applications and compares the technology to standard methods like dynamic laser light scattering as well as laser light obscuration.     

光散射聚集速率测定中T矩阵方法的应用

聚集速率是评估胶体体系特性及稳定性的关键参数, 静态光散射和动态光散射则是测量聚集速率的两个重要方法. 然而, 用静态光散射和动态光散射测量聚集速率时, 需要知道有关单粒子和双粒子聚集体光散射特性的数据. 为此, 通常需要把动、静两种方法结合, 才能消去这个数据. 以前各种近似理论曾用来解决这个问题, 但因粒子尺寸和形状的限制, 结果并不理想. 而T矩阵方法可以不受粒子大小和形状的限制计算其光散射特性. 本工作用T矩阵方法直接计算静态光散射和动态光散射所必须的粒子散射特性, 并将该法得到的聚集速率与动静态光散射结合法得到的聚集速率进行了比较, 两者结果很接近. 本工作为简化静态光散射和动态光散射测量聚集速率, 扩展其应用范围开辟了新途径. 关键词： T矩阵')" href="#">T矩阵 光散射法 聚集速率     

Numerical simulation methods for rough surface scattering

Abstract

Numerical methods are of great importance in the study of electromagnetic scattering from random rough surfaces. This review provides an overview of rough surface scattering and application areas of current interest, and surveys research in numerical simulation methods for both one- and two-dimensional surfaces. Approaches considered include numerical methods based on analytical scattering approximations, differential equation methods and surface integral equation methods. Emphasis is placed on recent advances such as rapidly converging iterative solvers for rough surface problems and fast methods for increasing the computational efficiency of integral equation solvers.     

Monte Carlo simulation of light scattering from size distributed sub-micron spherical CdS particles in a volume element

Simulation of polarized light scattering by spherical particles having modal radius of 180 nm is presented in this paper. A Monte Carlo method which is based on the Stokes-Mueller formalism developed in ANSI Standard C-language is used for simulation. Single scattering is considered in our program with monodispersed sub-micron sized spherical CdS particles. We have considered only θ dependent scattering as described by Mie theory for spherical CdS particles. The experiments for studying light scattering properties of these particles were conducted in a designed and developed laser based light scattering studies setup. The simulation results were compared with experimental results and theoretical results obtained purely from Mie theory. The closeness of agreement or disagreement between these results is discussed in this paper.     

Light scattering simulation for the characterization of sintered silver nanoparticles

Light scattering is a useful tool in optical particle characterization. It can help to understand the nature of single particles as well as systems or clusters of particles; information about particle sizes, materials or shapes can be gathered. In this paper we investigate the application of light scattering studies to the analysis of a sintering process of silver nanoparticles. For this we first simulate the scattering behavior of two silver spheres. Then we assume sintering between them, leading to a single particle with a concave, peanut-like shape. We approximate this shape by a Cassini-oval. For light scattering studies we use an advanced T-matrix algorithm, the Nullfield Method with Discrete Sources. This method proved to be capable of simulating light scattering by concave particles. To make sure that the calculated data are correct we do comparative simulations using the Discrete Sources Method.     

Light Scattering by Small Multilayer Particles: A Generalized Separation of Variables Method

A Rayleigh approximation is constructed for light scattering by small multilayer axisymmetric particles, in which their polarizability is determined by the generalized separation of variables method (SVM). In this method, scalar potentials, the gradients of which yield the electric-field strengths, are represented as expansions in spherical harmonics of the Laplace equation. Unknown coefficients of expansions are determined from the boundary conditions, which are reduced to infinite systems of linear algebraic equations (ISLAEs), since the separation of variables is incomplete. The T matrix of the electrostatic problem, principal element T₁₁ of which is proportional to the particle polarizability, is determined. The necessary condition for the ISLAEs solvability for the SVM coincides with the condition of the correct application of the extended boundary conditions method (EBCM). However, numerical calculations in which finite-dimensional (i.e., reduced) systems are solved, yield different results in ranges of variation of parameters that are close to the boundary of the range of applicability. An analysis of the numerical calculations of the scattering and absorption cross sections for two-layer confocal spheroids, an exact solution for which can be obtained using spheroidal harmonics, shows that the SVM is preferable to the EBCM. It turned out that the proposed method yields workable results in a wider range of variation of parameters. Even outside the range of applicability, in which it should be regarded as a certain approximate solution, its use in a number of cases is quite acceptable. Additional calculations for three-layer nonconfocal spheroids, as well as for three-layer similar pseudospheroids and Pascal’s snails, which can be obtained from spheroids as a result of the inversion with respect to the coordinate origin and one of the foci, respectively, confirm these inferences. We note that, for certain values of the parameters, the shapes of the latter particles are nonconvex.     

Preconditioning for Allen–Cahn variational inequalities with non-local constraints

The solution of Allen–Cahn variational inequalities with mass constraints is of interest in many applications. This problem can be solved both in its scalar and vector-valued form as a PDE-constrained optimization problem by means of a primal–dual active set method. At the heart of this method lies the solution of linear systems in saddle point form. In this paper we propose the use of Krylov-subspace solvers and suitable preconditioners for the saddle point systems. Numerical results illustrate the competitiveness of this approach.     

Soliton-antisoliton scattering and capture in λφ4 theory

In this work we have investigated the result of collisions of a soliton-antisoliton pair for various incident velocities in λφ⁴ theory through a series of numerical experiments. It is observed for incident velocities less than a critical velocity V_crit that we have two narrow regions in the velocity spectrum where the result of collision is a scattering of particles along with the emission of some radiation. Outside these two narrow windows the incident particles are captured and form resonances. For velocities greater than V_crit scattering is always obtained and it is found that the square of the outcoming velocity is a linear function of the square of the incoming velocity. From the approximate solution found, an effective potential for widely separated solitons is derived.     

Optical characterization of metallic aerosols

Airborne metallic particulates from industry and urban sources are highly conducting aerosols. The characterization of these pollutant particles is important for environment monitoring and protection. Because these metallic particulates are highly reflective, their effect on local weather or regional radiation budget may also need to be studied. In this work, light scattering characteristics of these metallic aerosols are studied using exact solutions on perfectly conducting spherical and cylindrical particles. It is found that for perfectly conducting spheres and cylinders, when scattering angle is larger than 90° the linear polarization degree of the scattered light is very close to zero. This light scattering characteristics of perfectly conducting particles is significantly different from that of other aerosols. When these perfectly conducting particles are immersed in an absorbing medium, this light scattering characteristics does not show significant change. Therefore, measuring the linear polarization of scattered lights at backward scattering angles can detect and distinguish metallic particulates from other aerosols. This result provides a great potential of metallic aerosol detection and monitoring for environmental protection.     

Physics-Based Preconditioning and the Newton–Krylov Method for Non-equilibrium Radiation Diffusion

An algorithm is presented for the solution of the time dependent reaction-diffusion systems which arise in non-equilibrium radiation diffusion applications. This system of nonlinear equations is solved by coupling three numerical methods, Jacobian-free Newton–Krylov, operator splitting, and multigrid linear solvers. An inexact Newton's method is used to solve the system of nonlinear equations. Since building the Jacobian matrix for problems of interest can be challenging, we employ a Jacobian–free implementation of Newton's method, where the action of the Jacobian matrix on a vector is approximated by a first order Taylor series expansion. Preconditioned generalized minimal residual (PGMRES) is the Krylov method used to solve the linear systems that come from the iterations of Newton's method. The preconditioner in this solution method is constructed using a physics-based divide and conquer approach, often referred to as operator splitting. This solution procedure inverts the scalar elliptic systems that make up the preconditioner using simple multigrid methods. The preconditioner also addresses the strong coupling between equations with local 2×2 block solves. The intra-cell coupling is applied after the inter-cell coupling has already been addressed by the elliptic solves. Results are presented using this solution procedure that demonstrate its efficiency while incurring minimal memory requirements.     

A review of the numerical investigation on the scattering of Gaussian beam by complex particles

The study of light scattering by various particles is an active and important subject of research with myriad practical applications. During the years the scattering of plane wave by various particles has been investigated extensively. In recent years, with the development of laser sources and the tremendous expansion of their application, there has been a growing interest in the study of light scattering by various particles illuminated by a focused Gaussian beam. Since the analytical methods are only suitable for the analysis of Gaussian beam scattering by some regular particles, for complex particles with arbitrary shape and structure, one has to resort to the numerical methods. In this article, we review the recent numerical investigation on the scattering of Gaussian beam by systems of complex particles, including arbitrarily shaped conducting particles, dielectric particles, composite particles with inclusions, as well as random discrete particles and fractal soot aggregates. The essential formulations of the proposed numerical methods are outlined and the numerical results for some complex particles are also presented. This review is expected to provide useful help for the study of the interaction between the laser beams and the complex particles.