Detailed Numerical Simulations in Flow Reactors: A New Approach in Measuring Absolute Rate Constants

A detailed investigation is presented to simulate the reactive flow field in a low-pressure flow reactor for kinetic studies. This has been done to improve existing methods for evaluating data from isothermal flow kinetic measurements. The full Navier−Stokes equations for compressible flows including transport phenomena and chemical reactions have been solved numerically for the low Mach number case. By using splitting techniques for variables and spatial dimensions, the calculation time could be reduced by more than 2 orders of magnitude. This reduction allows the repeated application of the solver to adjust parameters in the kinetic model organized as an optimization problem and give best agreement between experiment and calculation. The model results for the nonreactive flow field have been verified by comparison to imaging measurements via two-dimensional laser-induced fluorescence of acetone tracer gases for the visualization of diffusive mixing. Numerical results of full reactive flow simulation hav...