Chemical homogenization for non-mixing reactive interfaces in porous media

Abstract

Porous media, while ubiquitous across many engineering disciplines, is inherently difficult to characterize due to their innate stochasticity and heterogeneity. The key for predicting porous material behavior comes down to the structuring of its microstructure, where the linkages of microstructural properties to mesoscale effects remain as one of the key questions in unlocking understanding of this class of materials. One proposed method of linking scales comes down to using Minkowski functionals -- geometric morphometers that describe the spatial and topological features of a convex space -- to draw connections from microstructural form to mesoscale features. In this work, chemical equilibrium and kinetics on a microstructure surface were explored, with Minkowski functionals used as the basis for relating microstructural geometry to chemical performance. Using surface CRNs to model chemical behavior -- a novel asynchronous cellular automaton -- linkages were found between the Minkowski functionals and equilibrium equilibrium constant, as well as properties related to the dynamics of the system's reaction quotient.