Boundary Homogenization for Partially Reactive Patches

Abstract

Multiscale Modeling &Simulation, Volume 22, Issue 2, Page 784-810, June 2024.
Abstract. A wide variety of physical, chemical, and biological processes involve diffusive particles interacting with surfaces containing reactive patches. The theory of boundary homogenization seeks to encapsulate the effective reactivity of such a patchy surface by a single trapping rate parameter. In this paper, we derive the trapping rate for partially reactive patches occupying a small fraction of a surface. We use matched asymptotic analysis, double perturbation expansions, and homogenization theory to derive formulas for the trapping rate in terms of the far-field behavior of solutions to certain partial differential equations (PDEs). We then develop kinetic Monte Carlo (KMC) algorithms to rapidly compute these far-field behaviors. These KMC algorithms depend on probabilistic representations of PDE solutions, including using the theory of Brownian local time. We confirm our results by comparing to KMC simulations of the full stochastic system. We further compare our results to prior heuristic approximations.