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

• Published in: Journal of colloid and interface science Vol. 608; no. Pt 2; pp. 1999 - 2008
• Main Authors: Goh, K.B., Li, Zhong, Chen, Xiao, Liu, Qimin, Wu, Tao
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 15.02.2022
• Subjects: Computer Simulation; Deactivation; Diffusion; Kinetics; Mass transport; Microreactors; Microstructure; Particle Size; Porosity; Mass transport; Deactivation; Microstructure; Microreactors
• ISSN: 0021-9797; 1095-7103
• DOI: 10.1016/j.jcis.2021.10.092

[Display omitted] 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. 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. 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.