Document Type
Article
Research Focus Area
Catalysis and Reaction Engineering
Publication Date
1999
Journal or Book Title
Industrial & Engineering Chemistry Research
Volume
38
Issue
11
First Page
4200
Last Page
4212
DOI
10.1021/ie990125g
Abstract
Recently, a novel algorithmin situ adaptive tabulationhas been proposed to effectively incorporate detailed chemistry in computational fluid dynamics (CFD) simulations for turbulent reacting flows. In this work, detailed tests performed on a pairwise-mixing stirred reactor (PMSR) model are presented implementing methane thermochlorination chemistry to validate the in situ adaptive tabulation (ISAT) algorithm. The detailed kinetic scheme involves 3 elements (H, C, Cl) and 38 chemical species undergoing a total of 152 elementary reactions. The various performance issues (error control, accuracy, storage requirements, speed-up) involved in the implementation of detailed chemistry in particle-based methods (full PDF methods) are discussed. Using an error tolerance of εtol = 2 ? 10-4, sufficiently accurate results with minimal storage requirements and significantly less computational time than would be required with direct integration are obtained. Based on numerous test simulations, an error tolerance in the range of 10-3?10-4 is found to be satisfactory for carrying out full PDF simulations of methane thermochlorination reactors. The results presented here demonstrate that the implementation of ISAT makes possible the hitherto formidable task of implementing detailed chemistry in CFD simulations of methane thermochlorination reactors.
Copyright Owner
American Chemical Society
Copyright Date
1999
Language
en
File Format
application/pdf
Recommended Citation
Shah, Jimmy J. and Fox, Rodney O., "Computational Fluid Dynamics Simulation of Chemical Reactors: Application of in Situ Adaptive Tabulation to Methane Thermochlorination Chemistry" (1999). Chemical and Biological Engineering Publications. 96.
https://lib.dr.iastate.edu/cbe_pubs/96
Comments
This article is from Industrial & Engineering Chemistry Research38(1999):4200-4212, doi:10.1021/ie990125g. Posted with permission.