Reaction-diffusion model to quantify and visualize mass transfer and deactivation within core-shell polymeric microreactors.

HYPOTHESIS:The performance of a polymeric core-shell microreactor depends critically on (i) mass transfer, (ii) catalyzed chemical reaction, and (iii) deactivation within the nonuniform core-shell microstructure environment. As such, these three basic working principles control the active catalytic phase density in the reactor. THEORY:We present a high-fidelity, image-based nonequilibrium computational model to quantify and visualize the mass transport as well as the deactivation process of a core-shell polymeric microreactor. In stark contrast with other published works, our microstructure-based computer simulation can provide a single-particle visualization with a micrometer spatial accuracy. FINDINGS:We show how the interplay of kinetics and thermodynamics controls the product-induced deactivation process. The model predicts and visualizes the non-trivial, spatially resolved active catalyst phase patterns within a core-shell system. Moreover, we also show how the microstructure influences the formation of foulant within a core-shell structure; that is, begins from the core and grows radially onto the shell section. Our results suggest that the deactivation process is highly governed by the porosity/microstructure of the microreactor as well as the affinity of the products towards the solid phase of the reactor.