Maximizing Reaction via Spatial Localization: A PDE-Constrained Variational Approach

Abstract: We study a PDE-constrained variational problem for the optimal spatial distribution of a catalytic material reacting with a substrate in a biological or materials system. With a given catalyst concentration, the substrate concentration is determined by a reaction-diffusion equation. The reaction functional for the catalyst concentrations is defined to be the total reaction output, which is the product of catalyst and substrate concentrations. Both the linear and Michaelis-Menten reaction kinetics are considered. We construct reaction-maximizing sequences through the localization of catalysts using barrier functions and show the non-existence of a global maximizer. We also derive the first and second variations of the reaction functional. By constructing a competing catalyst concentration, we show the non-existence of a local maximizer. Based on our analysis, we propose a regularized variational model and prove the existence of its global maximizer.