A Hybrid Radial Basis Function - Pseudospectral Method for Thermal Convection in a 3-D Spherical Shell

A novel hybrid spectral method that combines radial basis function (RBF) and Chebyshev pseudospectral (PS) methods in a “2+1” approach is presented for numerically simulating thermal convection in a 3-D spherical shell. This is the first study to apply RBFs to a full 3D physical model in spherical geometry. In addition to being spectrally accurate, RBFs are not defined in terms of any surface based coordinate system such as spherical coordinates. As a result, when used in the lateral directions, as in this study, they completely circumvent the pole issue with the further advantage that nodes can be “scattered” over the surface of a sphere. In the radial direction, Chebyshev polynomials are used, which are also spectrally accurate and provide the necessary clustering near the boundaries to resolve boundary layers. Applications of this new hybrid methodology are given to the problem of convection in the Earth’s mantle,which is modeled by a Boussinesq fluid at infinite Prandtl number. To see whether this numerical technique warrants further investigation, the study limits itself to an isoviscous mantle.Benchmark comparisons are presented with other currently used mantle convection codes for Rayleigh number 7 · 103 and 105. The algorithmic simplicity of the code (mostly due to RBFs)allows it to be written in less than 400 lines of Matlab and run on a single workstation. We find that our method is very competitive with those currently used in the literature

Drift-diffusion models for innovative semiconductor devices and their numerical solution

We present charge transport models for novel semiconductor devices which may include ionic species as well as their thermodynamically consistent finite volume discretization

Boundary element analysis for convection-diffusion-reaction problems combining dual reciprocity and radial integration methods

This thesis was submitted for the award of Doctor of Philosophy and was awarded by Brunel University LondonIn this research project, the Boundary Element Method (BEM) is developed and formulated for the solution of two-dimensional convection-diffusion-reaction problems. A combined approach with the dual reciprocity boundary element method (DRBEM) has been applied to solve steady-state problems with variable velocity and transient problems with constant and variable velocity fields. Further, the radial integration boundary element method (RIBEM) is utilised to handle non-homogeneous problems with variable source term. For all cases, a boundary-only formulation is produced. Initially, the steady-state case with constant velocity is considered, by employing constant boundary elements and a fundamental solution of the adjoint equation. This fundamental solution leads to a singular integral equation. The conservation laws, usually applied to avoid this integration, do not hold when a chemical reaction is taking place. Then, the integrals are successfully computed using Telles’ technique. The application of the BEM for this particular equation is discussed in detail in this work. Next, the steady-state problem for variable velocity fields is presented and investigated. The velocity field is divided into an average value plus a perturbation. The perturbation is taken to the right-hand-side of the equation generating a non-homogeneous term. This nonhomogeneous equation is treated by utilising the DRM approach resulting in a boundary-only equation. Then, an integral equation formulation for the transient problem with constant velocity is derived, based on the DRM approach utilising the fundamental solution of the steady-state case. Therefore, the convective terms will be encompassed by the fundamental solution and lie within the boundary integral after application of Greens’s second identity, leaving on the right-hand-side of the equation a domain integral involving the time-derivative only. The proposed DRM method needs the time-derivative to be expanded as a series of functions that will allow the domain integral to be moved to the boundary. The expansion required by the DRM uses functions which take into account the geometry and physics of the problem, if velocity-dependent terms are used. After that, a novel DRBEM model for transient convection-diffusion-reaction problems with variable velocity field is investigated and validated. The fundamental solution for the corresponding steady-state problem is adopted in this formulation. The variable velocity is decomposed into an average which is included into the fundamental solution of the corresponding equation with constant coefficients, and a perturbation which is treated using the DRM approximation. The mathematical formulation permits the numerical solution to be represented in terms of boundary-only integrals. Finally, a new formulation for non-homogeneous convection-diffusion-reaction problems with variable source term is achieved using RIBEM. The RIM is adopted to convert the domain integrals into boundary-only integrals. The proposed technique shows very good solution behaviour and accuracy in all cases studied. The convergence of the methods has been examined by implementing different error norm indicators and increasing the number of boundary elements in all cases. Numerical test cases are presented throughout this research work. Their results are sufficiently encouraging to recommend the use of the techniques developed for solution of general convection-diffusion-reaction problems. All the simulated solutions for several examples showed very good agreement with available analytical solutions, with no numerical problems of oscillation and damping of sharp fronts.Iraqi Ministry of Higher Education and Scientific Researc

Doctor of Philosophy

dissertationPlatelet aggregation, an important part of the development of blood clots, is a complex process involving both mechanical interaction between platelets and blood, and chemical transport on and o the surfaces of those platelets. Radial Basis Function (RBF) interpolation is a meshfree method for the interpolation of multidimensional scattered data, and therefore well-suited for the development of meshfree numerical methods. This dissertation explores the use of RBF interpolation for the simulation of both the chemistry and mechanics of platelet aggregation. We rst develop a parametric RBF representation for closed platelet surfaces represented by scattered nodes in both two and three dimensions. We compare this new RBF model to Fourier models in terms of computational cost and errors in shape representation. We then augment the Immersed Boundary (IB) method, a method for uid-structure interaction, with our RBF geometric model. We apply the resultant method to a simulation of platelet aggregation, and present comparisons against the traditional IB method. We next consider a two-dimensional problem where platelets are suspended in a stationary fluid, with chemical diusion in the fluid and chemical reaction-diusion on platelet surfaces. To tackle the latter, we propose a new method based on RBF-generated nite dierences (RBF-FD) for solving partial dierential equations (PDEs) on surfaces embedded in 2D domains. To robustly tackle the former, we remove a limitation of the Augmented Forcing method (AFM), a method for solving PDEs on domains containing curved objects, using RBF-based symmetric Hermite interpolation. Next, we extend our RBF-FD method to the numerical solution of PDEs on surfaces embedded in 3D domains, proposing a new method of stabilizing RBF-FD discretizations on surfaces. We perform convergence studies and present applications motivated by biology. We conclude with a summary of the thesis research and present an overview of future research directions, including spectrally-accurate projection methods, an extension of the Regularized Stokeslet method, RBF-FD for variable-coecient diusion, and boundary conditions for RBF-FD

Optimisation of flow chemistry: tools and algorithms

The coupling of flow chemistry with automated laboratory equipment has become increasingly common and used to support the efficient manufacturing of chemicals. A variety of reactors and analytical techniques have been used in such configurations for investigating and optimising the processing conditions of different reactions. However, the integrated reactors used thus far have been constrained to single phase mixing, greatly limiting the scope of reactions for such studies. This thesis presents the development and integration of a millilitre-scale CSTR, the fReactor, that is able to process multiphase flows, thus broadening the range of reactions susceptible of being investigated in this way. Following a thorough review of the literature covering the uses of flow chemistry and lab-scale reactor technology, insights on the design of a temperature-controlled version of the fReactor with an accuracy of ±0.3 ºC capable of cutting waiting times 44% when compared to the previous reactor are given. A demonstration of its use is provided for which the product of a multiphasic reaction is analysed automatically under different reaction conditions according to a sampling plan. Metamodeling and cross-validation techniques are applied to these results, where single and multi-objective optimisations are carried out over the response surface models of different metrics to illustrate different trade-offs between them. The use of such techniques allowed reducing the error incurred by the common least squares polynomial fitting by over 12%. Additionally, a demonstration of the fReactor as a tool for synchrotron X-Ray Diffraction is also carried out by means of successfully assessing the change in polymorph caused by solvent switching, this being the first synchrotron experiment using this sort of device. The remainder of the thesis focuses on applying the same metamodeling and cross-validation techniques used previously, in the optimisation of the design of a miniaturised continuous oscillatory baffled reactor. However, rather than using these techniques with physical experimentation, they are used in conjunction with computational fluid dynamics. This reactor shows a better residence time distribution than its CSTR counterparts. Notably, the effect of the introduction of baffle offsetting in a plate design of the reactor is identified as a key parameter in giving a narrow residence time distribution and good mixing. Under this configuration it is possible to reduce the RTD variance by 45% and increase the mixing efficiency by 60% when compared to the best performing opposing baffles geometry

A numerical study on the viscous fingering instability of immiscible displacement in Hele-Shaw cells

In this thesis, the viscous fingering instability of radial immiscible displacement is analysed numerically using novel mesh-reduction and interface tracking techniques. Using a reduced Hele-Shaw model for the depth averaged lateral flow, viscous fingering instabilities are explored in flow regimes typical of subsurface carbon sequestration involving supercritical CO2 - brine displacements, i.e. with high capillary numbers, low mobility ratios and inhomogeneous permeability/temperature fields. A high accuracy boundary element method (BEM) is implemented for the solution of homogeneous, finite mobility ratio immiscible displacements. Through efficient, explicit tracking of the sharp fluid-fluid interface, classical fingering processes such as spreading, shielding and splitting are analysed in the late stages of finger growth at low mobility ratios and high capillary numbers. Under these conditions, large differences are found compared with previous high or infinite mobility ratio models and critical events such as plume break-off and coalescence are analysed in much greater detail than has previously been attempted. For the solution of inhomogeneous mobility problems, a novel meshless radial basis function-finite collocation method is developed that utilises a dynamic quadtree dataset and local enforcement of interface matching conditions. When coupled with the BEM, the numerical scheme allows the analysis of variable permeability effects and the transition in (de)stabilising mechanisms that occurs when the capillary number is increased with a fixed, spatially varying permeability. Finally, thermo-viscous fingering is explored in the context of immiscible flows, with a detailed mechanistic study presented to explain, for the first time, the immiscible thermo-viscous fingering process