Numerical approximations of population balance equations in particulate systems

Magdeburg, Univ., Fak. für Mathematik, Diss., 2006

Numerical analysis of the initial conditions in fractional systems

Fractional dynamics is a growing topic in theoretical and experimental scientific research. A classical problem is the initialization required by fractional operators. While the problem is clear from the mathematical point of view, it constitutes a challenge in applied sciences. This paper addresses the problem of initialization and its effect upon dynamical system simulation when adopting numerical approximations. The results are compatible with system dynamics and clarify the formulation of adequate values for the initial conditions in numerical simulations.

Numerical analysis of the initial conditions in fractional systems

Fractional dynamics is a growing topic in theoretical and experimental scientific research. A classical problem is the initialization required by fractional operators. While the problem is clear from the mathematical point of view, it constitutes a challenge in applied sciences. This paper addresses the problem of initialization and its effect upon dynamical system simulation when adopting numerical approximations. The results are compatible with system dynamics and clarify the formulation of adequate values for the initial conditions in numerical simulations.

Numerical calculation of the left and right fractional derivatives

The calculation of fractional derivatives is an important topic in scientific research. While formal definitions are clear from the mathematical point of view, they pose limitations in applied sciences that have not been yet tackled. This paper addresses the problem of obtaining left and right side derivatives when adopting numerical approximations. The results reveal the relationship between the resulting distinct values for different fractional orders and types of signals.

Mesh adaptation on the sphere using optimal transport and the numerical solution of a Monge-Ampère type equation

An equation of Monge-Ampère type has, for the first time, been solved numerically on the surface of the sphere in order to generate optimally transported (OT) meshes, equidistributed with respect to a monitor function. Optimal transport generates meshes that keep the same connectivity as the original mesh, making them suitable for r-adaptive simulations, in which the equations of motion can be solved in a moving frame of reference in order to avoid mapping the solution between old and new meshes and to avoid load balancing problems on parallel computers. The semi-implicit solution of the Monge-Ampère type equation involves a new linearisation of the Hessian term, and exponential maps are used to map from old to new meshes on the sphere. The determinant of the Hessian is evaluated as the change in volume between old and new mesh cells, rather than using numerical approximations to the gradients. OT meshes are generated to compare with centroidal Voronoi tesselations on the sphere and are found to have advantages and disadvantages; OT equidistribution is more accurate, the number of iterations to convergence is independent of the mesh size, face skewness is reduced and the connectivity does not change. However anisotropy is higher and the OT meshes are non-orthogonal. It is shown that optimal transport on the sphere leads to meshes that do not tangle. However, tangling can be introduced by numerical errors in calculating the gradient of the mesh potential. Methods for alleviating this problem are explored. Finally, OT meshes are generated using observed precipitation as a monitor function, in order to demonstrate the potential power of the technique.

Two fluid numerical model for coastal applications

Wave breaking is an important coastal process, influencing hydro-morphodynamic processes such as turbulence generation and wave energy dissipation, run-up on the beach and overtopping of coastal defence structures. During breaking, waves are complex mixtures of air and water (“white water”) whose properties affect velocity and pressure fields in the vicinity of the free surface and, depending on the breaker characteristics, different mechanisms for air entrainment are usually observed. Several laboratory experiments have been performed to investigate the role of air bubbles in the wave breaking process (Chanson & Cummings, 1994, among others) and in wave loading on vertical wall (Oumeraci et al., 2001; Peregrine et al., 2006, among others), showing that the air phase is not negligible since the turbulent energy dissipation involves air-water mixture. The recent advancement of numerical models has given valuable insights in the knowledge of wave transformation and interaction with coastal structures. Among these models, some solve the RANS equations coupled with a free-surface tracking algorithm and describe velocity, pressure, turbulence and vorticity fields (Lara et al. 2006 a-b, Clementi et al., 2007). The single-phase numerical model, in which the constitutive equations are solved only for the liquid phase, neglects effects induced by air movement and trapped air bubbles in water. Numerical approximations at the free surface may induce errors in predicting breaking point and wave height and moreover, entrapped air bubbles and water splash in air are not properly represented. The aim of the present thesis is to develop a new two-phase model called COBRAS2 (stands for Cornell Breaking waves And Structures 2 phases), that is the enhancement of the single-phase code COBRAS0, originally developed at Cornell University (Lin & Liu, 1998). In the first part of the work, both fluids are considered as incompressible, while the second part will treat air compressibility modelling. The mathematical formulation and the numerical resolution of the governing equations of COBRAS2 are derived and some model-experiment comparisons are shown. In particular, validation tests are performed in order to prove model stability and accuracy. The simulation of the rising of a large air bubble in an otherwise quiescent water pool reveals the model capability to reproduce the process physics in a realistic way. Analytical solutions for stationary and internal waves are compared with corresponding numerical results, in order to test processes involving wide range of density difference. Waves induced by dam-break in different scenarios (on dry and wet beds, as well as on a ramp) are studied, focusing on the role of air as the medium in which the water wave propagates and on the numerical representation of bubble dynamics. Simulations of solitary and regular waves, characterized by both spilling and plunging breakers, are analyzed with comparisons with experimental data and other numerical model in order to investigate air influence on wave breaking mechanisms and underline model capability and accuracy. Finally, modelling of air compressibility is included in the new developed model and is validated, revealing an accurate reproduction of processes. Some preliminary tests on wave impact on vertical walls are performed: since air flow modelling allows to have a more realistic reproduction of breaking wave propagation, the dependence of wave breaker shapes and aeration characteristics on impact pressure values is studied and, on the basis of a qualitative comparison with experimental observations, the numerical simulations achieve good results.

A compact difference scheme for numerical solutions of second order dual-phase-lagging models of microscale heat transfer

Dual-phase-lagging (DPL) models constitute a family of non-Fourier models of heat conduction that allow for the presence of time lags in the heat flux and the temperature gradient. These lags may need to be considered when modeling microscale heat transfer, and thus DPL models have found application in the last years in a wide range of theoretical and technical heat transfer problems. Consequently, analytical solutions and methods for computing numerical approximations have been proposed for particular DPL models in different settings. In this work, a compact difference scheme for second order DPL models is developed, providing higher order precision than a previously proposed method. The scheme is shown to be unconditionally stable and convergent, and its accuracy is illustrated with numerical examples.

Numerical simulation of stochastic ordinary differential equations in biomathematical modelling

In this work we discuss the effects of white and coloured noise perturbations on the parameters of a mathematical model of bacteriophage infection introduced by Beretta and Kuang in [Math. Biosc. 149 (1998) 57]. We numerically simulate the strong solutions of the resulting systems of stochastic ordinary differential equations (SDEs), with respect to the global error, by means of numerical methods of both Euler-Taylor expansion and stochastic Runge-Kutta type. (C) 2003 IMACS. Published by Elsevier B.V. All rights reserved.

Modeling and simulation of population balances for particulate processes

This work focuses on the modeling and numerical approximations of population balance equations (PBEs) for the simulation of different phenomena occurring in process engineering. The population balance equation (PBE) is considered to be a statement of continuity. It tracks the change in particle size distribution as particles are born, die, grow or leave a given control volume. In the population balance models the one independent variable represents the time, the other(s) are property coordinate(s), e.g., the particle volume (size) in the present case. They typically describe the temporal evolution of the number density functions and have been used to model various processes such as granulation, crystallization, polymerization, emulsion and cell dynamics. The semi-discrete high resolution schemes are proposed for solving PBEs modeling one and two-dimensional batch crystallization models. The schemes are discrete in property coordinates but continuous in time. The resulting ordinary differential equations can be solved by any standard ODE solver. To improve the numerical accuracy of the schemes a moving mesh technique is introduced in both one and two-dimensional cases ...

On the Behaviour of Marginal and Conditional Akaike Information Criteria in Linear Mixed Models

In linear mixed models, model selection frequently includes the selection of random effects. Two versions of the Akaike information criterion (AIC) have been used, based either on the marginal or on the conditional distribution. We show that the marginal AIC is no longer an asymptotically unbiased estimator of the Akaike information, and in fact favours smaller models without random effects. For the conditional AIC, we show that ignoring estimation uncertainty in the random effects covariance matrix, as is common practice, induces a bias that leads to the selection of any random effect not predicted to be exactly zero. We derive an analytic representation of a corrected version of the conditional AIC, which avoids the high computational cost and imprecision of available numerical approximations. An implementation in an R package is provided. All theoretical results are illustrated in simulation studies, and their impact in practice is investigated in an analysis of childhood malnutrition in Zambia.

Modelos sin malla en simulación numérica de estructuras aeroespaciales

La presente Tesis Doctoral aborda la introducción de la Partición de Unidad de Bernstein en la forma débil de Galerkin para la resolución de problemas de condiciones de contorno en el ámbito del análisis estructural. La familia de funciones base de Bernstein conforma un sistema generador del espacio de funciones polinómicas que permite construir aproximaciones numéricas para las que no se requiere la existencia de malla: las funciones de forma, de soporte global, dependen únicamente del orden de aproximación elegido y de la parametrización o mapping del dominio, estando las posiciones nodales implícitamente definidas. El desarrollo de la formulación está precedido por una revisión bibliográfica que, con su punto de partida en el Método de Elementos Finitos, recorre las principales técnicas de resolución sin malla de Ecuaciones Diferenciales en Derivadas Parciales, incluyendo los conocidos como Métodos Meshless y los métodos espectrales. En este contexto, en la Tesis se somete la aproximación Bernstein-Galerkin a validación en tests uni y bidimensionales clásicos de la Mecánica Estructural. Se estudian aspectos de la implementación tales como la consistencia, la capacidad de reproducción, la naturaleza no interpolante en la frontera, el planteamiento con refinamiento h-p o el acoplamiento con otras aproximaciones numéricas. Un bloque importante de la investigación se dedica al análisis de estrategias de optimización computacional, especialmente en lo referente a la reducción del tiempo de máquina asociado a la generación y operación con matrices llenas. Finalmente, se realiza aplicación a dos casos de referencia de estructuras aeronáuticas, el análisis de esfuerzos en un angular de material anisotrópico y la evaluación de factores de intensidad de esfuerzos de la Mecánica de Fractura mediante un modelo con Partición de Unidad de Bernstein acoplada a una malla de elementos finitos. ABSTRACT This Doctoral Thesis deals with the introduction of Bernstein Partition of Unity into Galerkin weak form to solve boundary value problems in the field of structural analysis. The family of Bernstein basis functions constitutes a spanning set of the space of polynomial functions that allows the construction of numerical approximations that do not require the presence of a mesh: the shape functions, which are globally-supported, are determined only by the selected approximation order and the parametrization or mapping of the domain, being the nodal positions implicitly defined. The exposition of the formulation is preceded by a revision of bibliography which begins with the review of the Finite Element Method and covers the main techniques to solve Partial Differential Equations without the use of mesh, including the so-called Meshless Methods and the spectral methods. In this context, in the Thesis the Bernstein-Galerkin approximation is subjected to validation in one- and two-dimensional classic benchmarks of Structural Mechanics. Implementation aspects such as consistency, reproduction capability, non-interpolating nature at boundaries, h-p refinement strategy or coupling with other numerical approximations are studied. An important part of the investigation focuses on the analysis and optimization of computational efficiency, mainly regarding the reduction of the CPU cost associated with the generation and handling of full matrices. Finally, application to two reference cases of aeronautic structures is performed: the stress analysis in an anisotropic angle part and the evaluation of stress intensity factors of Fracture Mechanics by means of a coupled Bernstein Partition of Unity - finite element mesh model.

Time trials on second-order and variable-learning-rate algorithms

The performance of seven minimization algorithms are compared on five neural network problems. These include a variable-step-size algorithm, conjugate gradient, and several methods with explicit analytic or numerical approximations to the Hessian.

A procedure for determining a spacewise dependent heat source and the initial temperature

The inverse problem of determining a spacewise dependent heat source, together with the initial temperature for the parabolic heat equation, using the usual conditions of the direct problem and information from two supplementary temperature measurements at different instants of time is studied. These spacewise dependent temperature measurements ensure that this inverse problem has a unique solution, despite the solution being unstable, hence the problem is ill-posed. We propose an iterative algorithm for the stable reconstruction of both the initial data and the source based on a sequence of well-posed direct problems for the parabolic heat equation, which are solved at each iteration step using the boundary element method. The instability is overcome by stopping the iterations at the first iteration for which the discrepancy principle is satisfied. Numerical results are presented for a typical benchmark test example, which has the input measured data perturbed by increasing amounts of random noise. The numerical results show that the proposed procedure gives accurate numerical approximations in relatively few iterations.

A variational method for identifying a spacewise-dependent heat source

The inverse problem of determining a spacewise-dependent heat source for the parabolic heat equation using the usual conditions of the direct problem and information from one supplementary temperature measurement at a given instant of time is studied. This spacewise-dependent temperature measurement ensures that this inverse problem has a unique solution, but the solution is unstable and hence the problem is ill-posed. We propose a variational conjugate gradient-type iterative algorithm for the stable reconstruction of the heat source based on a sequence of well-posed direct problems for the parabolic heat equation which are solved at each iteration step using the boundary element method. The instability is overcome by stopping the iterative procedure at the first iteration for which the discrepancy principle is satisfied. Numerical results are presented which have the input measured data perturbed by increasing amounts of random noise. The numerical results show that the proposed procedure yields stable and accurate numerical approximations after only a few iterations.

Nonlinear integral equation methods for the reconstruction of an acoustically sound-soft obstacle

The problem considered is that of determining the shape of a planar acoustically sound-soft obstacle from knowledge of the far-field pattern for one time-harmonic incident field. Two methods, which are based on the solution of a pair of integral equations representing the incoming wave and the far-field pattern, respectively, are proposed and investigated for finding the unknown boundary. Numerical resultsare included which show that the methods give accurate numerical approximations in relatively few iterations.