Industrial & Engineering Chemistry Research, Vol.58, No.5, 1857-1874, 2019
Kinetic Modeling of the Partial Oxidation of Propylene to Acrolein: A Systematic Procedure for Parameter Estimation Based on Non-isothermal Data
On the basis of non-isothermal experiments in an integral pilot-scale reactor, the heterogeneously catalyzed gas phase oxidation of propylene to acrolein was investigated at industrial relevant process conditions. From an extensive experimental data set both reaction scheme and reaction rates were derived. Beside the main components propylene, oxygen, acrolein, and water, the proposed reaction network includes a variety of side products. The reaction rates were modeled by a semi-mechanistical approach given by Mars and van Krevelen. On the basis of a two-dimensional, pseudohomogeneous reactor model, the kinetic parameters were estimated successfully by introducing a systematic procedure for a stepwise determination using different regions with different characteristics to estimate the pre-exponential factors and activation energies individually, i.e., separate from each other. The model is able to predict the data included in the parameter estimation and independent data measured at different process conditions as well. Furthermore, it provides reliable results for an industrial plant.