DWSIM: Simulation MeOH Synthesis (heterogeneous catalytic reaction, Python Script for kinetic) -> unreasonable conversion above equilibrium conversion

[HK20240909]

Hello, I would like to simulate a methanol synthesis reactor. I would like to use the kinetics from Busche&Froment. As I had droubles, I simplified the model and I use a syngas inlet stream only containing CO2 and H2 and I am only accounting for the MeOH synthesis (including RWGS will come later)

1. When I use a Python script to define the kinetics, how do I know exactly which units (for temperature, pressure and reaction rate) DWSIM is using? Regarding the pressure I have the feeling, that it is set by the unit I chose in the reaction settings. Is this right? The temperature in in K? And the reaction rate in mol(kg_cat*s)?

2. I get unreasonable high conversions (higher than the equilibrium conversion) in the reactor when I change the size. For my understanding, when the conversion reaches the equilibrium conversion, the conversion should not change anymore with reactor size. I use the same kinetics in a python sript for a PFR reactor and there everything works fine. So I am pretty sure that the kinetic is defined correctly. Why are the conversions in DWSIM so high?

Thanks a lot in advance for your help.
kinetics_methanol_BusscheFroment_1996.pdf
MeOH_example.zip

[HK20240909]

@DanWBR: Hi Daniel, I had again a look at my problem to simulate a heterogeneously catalyzed reaction within a PFR reactor using a Python Script and I could not figure out my mistake. It would be great if you could have a look at it with your experience.

[HK20240909]

Hello together, I have found the mistake in my DWSIM methanol synthesis reactor. The simulation is working now and shows realistic results. Here ist the corrected file, if someone is interested.
MeOH_example_corrected.zip