Wavelet-based Spatiotemporal Multiscaling in Diffusion Problems with Chemically Reactive Boundary

Abstract

Chemically reacting flows over catalytic and non-catalytic surfaces are one of the elementary operations in chemical processing plants. The underlying physical phenomena span time- and length-scales over several orders of magnitude, for which a robust and flexible modeling framework must efficiently account for. With this purpose as the eventual goal, we propose a wavelet-based multiscale numerical framework and demonstrate it on coupling of two prototype methods for the problem of species generated on a chemically reactive boundary and diffusing through the bulk. The two methods consider different time and length scales. The first method in this coupling, termed fine, models the chemical reactions on the reactive boundary stochastically by the kinetic Monte Carlo method (KMC) and the diffusion in the medium deterministically using relatively small time increments and small spatial discretization mesh size. The second method, termed coarse, models both the reaction and the diffusion deterministically and uses drastically larger time increments and spatial discretization size than the fine model. The two methods are coupled by forming a spatiotemporal Compound Wavelet Matrix (CWM) that combines information about the time and spatial scales contained in them.