Determination of Kinetic Parameters in Laminar Flow Reactors. I. Theoretical Aspects

摘要: This article describes the development of a numerical tool for simulation, estimation parameters and systematic experimental design optimization chemical flow reactors. The goal is reliable determination unknown kinetic elementary reactions from measurements in wide range (laminar) conditions, low to high temperature pressure. corresponding experiments have been set-up physical-chemistry group J. Wolfrum at PCI, Heidelberg; see Hanf/Volpp/Wolfrum [24] this volume. underlying mathematical model full set compressible Navier-Stokes equations accompanied by balance species. system discretized finite element method with mesh adaptivity driven duality-based posteriori error estimates (‘DWR method’); Becker et al. [12] parameter uses Lagrangian formalism which problem reformulated as nonlinear saddle-point boundary value solved on discrete level Newton or Gaus-Newton method. contents follows: Introduction Mathematical model Numerical approach The low-temperature reactor The high-temperature reactor A step towards optimal design Conclusion outlook References Appendix