Reactors, Kinetics and Catalysis
Continuum random walk simulations of diffusion and reaction in catalyst particles
Article first published online: 17 JUN 2004
Copyright © 1995 American Institute of Chemical Engineers
Volume 41, Issue 4, pages 880–893, April 1995
How to Cite
Drewry, H. P. G. and Seaton, N. A. (1995), Continuum random walk simulations of diffusion and reaction in catalyst particles. AIChE J., 41: 880–893. doi: 10.1002/aic.690410415
- Issue published online: 17 JUN 2004
- Article first published online: 17 JUN 2004
- Manuscript Revised: 21 APR 1994
- Manuscript Received: 28 DEC 1993
To predict the effect of pore structure on the performance of heterogeneous catalysts, a realistic model of the catalyst particle is required. Lattice-based models in which the diffusion and reaction phenomena are restricted to sites and bonds within a regular or irregular lattice are widely used. However, for the realistic simulation of diffusion and reaction in amorphous catalyst supports, such as alumina or silica, a continuum model, which does not artificially restrict the domain in which the reactants are allowed to diffuse, is required.
An efficient method based on a “first passage time” approach is developed for the simulation of diffusion and reaction in a supported catalyst. The model catalyst is composed of spheres representing the support and active sites. By varying the algorithm used to generate the model catalyst, a range of structures can be created. The effect of the structure, and the size and distribution of active sites on the reaction rate is studied.