Pore network model of deactivation of immobilized glucose isomerase in packed-bed reactors. Part III: Multiscale modelling

Abstract

A widely used method for converting glucose to fructose is by enzymatic isomerization. This process, which uses immobilized glucose isomerase, takes place in a packed-bed reactor that consists of microporous particles with a range of pore sizes, characterized by a pore size distribution. The micropores are also interconnected, giving rise to a three-dimensional (3D) network of pores with distributed sizes and connectivities. The particles themselves generate a 3D pore network at the reactor level with distributed pore sizes, but with a fixed connectivity. In this paper, Part III of a series, we develop a multiscale modelling approach to this problem, beginning with the relevant phenomena at the scale of the micropores, and integrating them into the particle and reactor length scales. As the efficiency of the process is significantly affected by deactivation of the microporous particles, we take this phenomenon into account at all the relevant length scales. We use a real random packing of particles, originally constructed by Finney (Proc. R. Soc. Lond. A, 319 (1970) 479), and map its pore space onto an equivalent 3D Voronoi network in which the pores are represented by the edges of the Voronoi polyhedra. The flow field in the Voronoi network is determined, and the convection–diffusion–reaction equation is then solved in the Voronoi network, taking into account the gradual deactivation of the microporous particles. Several plausible mechanisms of deactivation of the microporous particles are considered, and their effect on the performance of the reactor is investigated. Good agreement is found between the results of the computer simulations and the relevant experimental data.