TITLE: Simulation and parameter estimation in heterogeneous two and three phase reactor modelling.

AUTHOR: J. Waernaa.

INST.  AUTHOR: Abo Akademi, Turku (Finland). Dept. of Chemical Engineering.

LANGUAGE: English

PUB.  TYPE: Thesis

PUB.  COUNTRY: Finland

SOURCE: Department of Energy [DEE],  1994,  250p.  ISBN: 951-650-444-2

NTIS ORDER NO.: DE96744880INW  

ABSTRACT:

Generalized models for catalytic packed bed reactors, trickle bed reactors, slurry reactors and gas-liquid tank reactors are presented. For the catalytic packed bed reactor the pseudo- homogeneous and heterogeneous one-dimensional models were considered. For the three phase reactors, trickle bed and slurry reactor the pseudohomogeneous models were used and the continuous stirred gas-liquid tank reactor was treated by a heterogeneous model based on the film theory. Numerical algorithms for the solution of the considered reactor models were discussed and adapted to the reactor simulation modules. The initial value problems that appear in the reactor models were solved with a stiff ODE-solver and the boundary value problems were solved with orthogonal collocation. The partial differential equations were converted to ordinary differential equations by discretization of the spatial derivatives with finite differences. The numerical algorithms proved to be suitable for the solution of the reactor models. The reactor models were included in a process simulator and also stand-alone reactor simulation programs were developed. The trickle bed reactor simulation program was also connected to a parameter estimation program and the parameters for nitrate reduction in a monolith reactor were estimated. The reactor models are able to handle an arbitrary reaction stoichiometry and the most common reaction kinetics such as elementary, power-law, Langmuir-Hinshelwood and polymerization kinetics.  The use of the software was demonstrated with the following case studies: methanol synthesis (packed bed reactor), sulphur dioxide oxidation and toluene hydrogenation (trickle bed and slurry reactor) and chlorination of para-cresol (gas-liquid tank reactor)

REPORT  NUMBER: NEI-FI-292