Evaluation of state of the art numerical integration schema

Tese de mestrado integrado. Engenharia Química. Faculdade de Engenharia. Universidade do Porto. 201

Backward Error Analysis as a Model of Computation for Numerical Methods

This thesis delineates a generally applicable perspective on numerical meth­ ods for scientific computation called residual-based a posteriori backward er­ ror analysis, based on the concepts of condition, backward error, and residual, pioneered by Turing and Wilkinson. The basic underpinning of this perspec­ tive, that a numerical method’s errors should be analyzable in the same terms as physical and modelling errors, is readily understandable across scientific fields, and it thereby provides a view of mathematical tractability readily in­ terpretable in the broader context of mathematical modelling. It is applied in this thesis mainly to numerical solution of differential equations. We examine the condition of initial-value problems for ODEs and present a residual-based error control strategy for methods such as Euler’s method, Taylor series meth­ ods, and Runge-Kutta methods. We also briefly discuss solutions of continuous chaotic problems and stiff problems

Block runge-kutta methods for non-sti® initial value problems

Block runge-kutta methods for non-sti® initial value problem

Diagonally Implicit Runge-Kutta Methods for Ordinary Differential Equations. A Review

A review of diagonally implicit Runge-Kutta (DIRK) methods applied to rst-order ordinary di erential equations (ODEs) is undertaken. The goal of this review is to summarize the characteristics, assess the potential, and then design several nearly optimal, general purpose, DIRK-type methods. Over 20 important aspects of DIRKtype methods are reviewed. A design study is then conducted on DIRK-type methods having from two to seven implicit stages. From this, 15 schemes are selected for general purpose application. Testing of the 15 chosen methods is done on three singular perturbation problems. Based on the review of method characteristics, these methods focus on having a stage order of two, sti accuracy, L-stability, high quality embedded and dense-output methods, small magnitudes of the algebraic stability matrix eigenvalues, small values of aii, and small or vanishing values of the internal stability function for large eigenvalues of the Jacobian. Among the 15 new methods, ESDIRK4(3)6L[2]SA is recommended as a good default method for solving sti problems at moderate error tolerances

Impulsive Hybrid Discrete-Continuous Delay Differential Equations

This thesis deals with impulsive hybrid discrete-continuous delay differential equations (IHDDEs). This new class of differential equations is highly challenging for two reasons. First, because of a dependency of the right-hand-side function on past states, with time delays that depend on the current state. Second, because both the right-hand-side function and the state itself are discontinuous at implicitly defined time points. The theoretical results and numerical methods presented in this thesis are related to the following subject areas: First, solutions of initial value problems (IVPs) in IHDDEs. Second, derivatives of IVP solutions with respect to parameters (“sensitivities”). Third, estimation of parameters in IHDDE models from experimental data. Amongst others, this thesis thereby makes the following contributions: - The theoretical basis of IHDDE-IVPs is established. This includes the definition of a solution concept, the existence of solutions, the uniqueness of solutions, and the differentiability of solutions with respect to parameters. - A new approach for numerically solving IVPs in differential equations with time delays is introduced. A key aspect is the use of extrapolations beyond past discontinuities. Convergence of continuous Runge-Kutta methods realized in the framework of the new approach is shown, and numerical results are presented that demonstrate the benefit of using extrapolations on a practical example. - A “first discretize, then differentiate” approach and a “first differentiate, then discretize” approach for forward sensitivity computation in IHDDEs are investigated. It is revealed that the presence of time delays destroys commutativity of differentiation and discretization in the case of continuous Runge-Kutta methods. - An extension of the concept of Internal Numerical Differentiation is proposed for differential equations with time delays. The use of the extended concept ensures that numerically computed sensitivities converge to the exact sensitivities, and that the convergence order is identical to the convergence order of the method that is used for solving the nominal IVP. - The first practical forward and adjoint schemes are developed that realize Internal Numerical Differentiation for IHDDEs. Numerical investigations show that the developed schemes are drastically more efficient than classical methods for sensitivity computation. - The new numerical methods for solving IVPs and for computing sensitivites are successfully applied to several challenging test cases, and the properties of the methods are analysed. - Numerical methods are presented for solving nonlinear least-squares parameter estimation problems constrained by IHDDEs. - A new epidemiological IHDDE model is developed. Therein, an impulse accounts for the arrival of an infected population. Further, the zeros of state-dependent switching functions characterize the time points at which new medical treatments become available. - A delay differential equation model is presented for the crosstalk of the signaling pathways of two cytokines. In comparison to an ordinary differential equation model, a better fit to experimental data is obtained with a smaller number of differential states. - A novel model is proposed to describe the voting behavior of the viewers of the TV singing competition “Unser Star für Baku” aired in 2012. Numerical results show that the use of a time delay is crucial for a qualitative correct description of the voting behavior. Furthermore, parameter estimation results yield a good quantitative agreeement with data from the TV show. - The practical implementation of all developed methods in the new software packages Colsol-DDE and ParamEDE is described