KMC Models and CFD Simulations for Catalytic CO Oxidation over RuO2

The large tar.gz file (~15GB) has the CFD Data Set for CFD Simulations for Catalytic CO Oxidation over RuO2 associated with the publication: doi: 10.1021/acscatal.8b00713 , https://pubs.acs.org/doi/abs/10.1021/acscatal.8b00713

The smaller zip file(s) have the KMC model creation files, which are actually from this publication:  https://doi.org/10.1088/1361-648X/aacb6d  https://iopscience.iop.org/article/10.1088/1361-648X/aacb6d

For the 110 KMC file, it must be compiled using the lat_int backend of kmos. The xml file generated takes less than an hour, though the exporting (compiling) may take 5 to 10 hours. With lateral interactions, the 110 xml file is >25MB. Without lateral interactions, the xml file is very small ( << 1 MB). Setting the "upToDistance" to 0 for each reaction in the python file called CO_O_RuO2_110.py will create a 110 model without lateral interactions (currently the "upToDistance" is set at 1 for each reaction, and thus includes nearest neighbor interactions). How to compile the model requires reading the documentation for the KMC software. The final syntax is " kmos export -b lat_int CO_O_RuO2_110.xml "

For the 111 KMC file, it should be compiled with the default ( local_smart ) backend of kmos. The lateral interactions are already included and cannot be easily turned off. The resulting files are small. How to compile the model requires reading the documentation for the KMC software. The final syntax is " kmos export -b local_smart CO_O_RuO2_111.xml "

Primitive example KMC runfiles are included, which would need to be run in the compiled KMC model's directories, though current conventions of kmos simulations use more advanced runfiles.