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Mathematical modeling of hydrogen production performance in thermocatalytic reactor based on the intermetallic phase of Ni3Al

Badur Janusz, Stajnke Michał, Ziółkowski Paweł, Jóźwik Paweł, Bojar Zbigniew, Ziółkowski Piotr Józef

Archives of Thermodynamics

2019

Vol. 40, no 3

3--26

The main goal of the considered work is to adjust mathematical modeling for mass transfer, to specific conditions resulting from presence of chemical surface reactions in the flow of the mixture consisting of helium and methanol. The thermocatalytic devices used for decomposition of organic compounds incorporate microchannels coupled at the ends and heated to 500ºC at the walls regions. The experiment data were compared with computational fluid dynamics results to calibrate the constants of the model’s user defined functions. These extensions allow to transform the calculations mechanisms and algorithms of commercial codes adapting them for the microflows cases and increased chemical reactions rate on the interphase between fluid and solid, specific for catalytic reactions. Results obtained on the way of numerical calculations have been calibrated and compared with the experimental data to receive satisfactory compliance. The model has been verified and the performance of the thermocatalytic reactor with microchannels under hydrogen production regime has been investigated.

Numerical analysis of species diffusion and methanol decomposition in thermocatalytic reactor based on the Intermetallic phase of Ni3Al for low Reynolds numbers

Ziółkowski Paweł, Stajnke Michał, Jóźwik Paweł, Bojar Zbigniew, Ziółkowski Piotr Józef, Badur Janusz

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2018

Vol. 22, No 3

211--224

Numerical modelling of hydrogen production by means of methanol decomposition in a thermocatalytic reactor using corrugated foil made of the Ni3Al intermetallic phase is shown in the paper. Experimental results of the flow analysis of mixtures containing helium and methanol in a thermocatalytic reactor with microchannels were used for the initial calibration of the CFD calculations (calculations based on the Computational Fluid Dynamics method). The reaction of the thermocatalytic methanol decomposition was modelled based on experimental data, considering the size of the active surface. The drop in the methanol concentration at the inlet to the reactor, ten millimetres in front of the thermocatalytic region, is associated with the diffusion of streams of other components, mainly hydrogen and carbon monoxide. The commercial CFD code was expanded by User Defined Functions (UDFs) to include surface chemical reaction rates in the interphase between the fluid and the solid. Extrapolation of data by means of the implemented numerical model enabled the assessment of the minimum length of microreactor channels and prediction of the optimal dimension at the system outlet. The results obtained by means of numerical calculations were calibrated and compared with the experimental data, confirming a satisfactory consistency of the data.