Runaway Criterion in Fixed Bed Catalytic Reactors with Radial Temperature Profile

The discrepancy between pseudo-homogeneous one-dimensional model and pseudo-homogeneous two-dimensional model is studied. It is found that there are great differences between two models. This paper compares the maximum and minimum values of the radial temperature in the hot spot in case that a single exothermic reaction is carried out, a correlation is obtained with pseudo-homogeneous one-dimensional model to describe the entire reactor behavior. A new runaway criterion, based on the occurrence of inflection in the hot spot locus, is developed for the case of pseudo-homogeneous two-dimensional model. This criterion predicts the maximum allowable temperature for safe operation and the regions of runaway, respectively. The calculated results show that, compared with the results based on pseudo-homogeneous one-dimensional model, runaway will easily occur when the radial temperature gradient has to be considered.

Oxidative coupling of methane in a fixed bed reactor over perovskite catalyst:A simulation study using experimental kinetic model

The oxidative coupling of methane （OCM） to ethylene over a perovskite titanate catalyst in a fixed bed reactor was studied experimentally and numerically. The two-dimensional steady state model accounted for separate energy equations for the gas and solid phases coupled with an experimental kinetic model. A lumped kinetic model containing four main species CH4, O2, COx （CO2, CO）, and C2 （C2H4 and C2H6） was used with a plug flow reactor model as well. The results from the model agreed with the experimental data. The model was used to analyze the influence of temperature and feed gas composition on the conversion and selectivity of the reactor performance. The analytical results indicate that the conversion decreases, whereas, C2 selectivity increases by increasing gas hourly space velocity （GHSV） and the methane conversion also decreases by increasing the methane to oxygen ratio.

Modeling the oxidative coupling of methane: Heterogeneous chemistry coupled with 3D flow field simulation

The oxidative coupling of methane （OCM） over titanate perovskite catalyst has been developed by three-dimensional numerical simulations of flow field coupled with heat transfer as well as heterogeneous kinetic model. The reaction was assumed to take place both in the gas phase and on the catalytic surface. Kinetic rate constants were experimentally obtained using a ten step kinetic model. The simulation results agree quite well with the data of OCM experiments, which were used to investigate the effect of temperature on the selectivity and conversion obtained in the methane oxidative coupling process. The conversion of methane linearly increased with temperature and the selectivity of C2 was practically constant in the temperature range of 973-1073 K. The study shows that CFD tools make it possible to implement the heterogeneous kinetic model even for high exothermic reaction such as OCM.