Correct documentation for site density?

[francescalb]

pMuTT 1.2.21

Describe the bug There is a discrepancy in the documentation and provided openMKM_io for pmutt example on defining site density for the InteractingInterface. The example is in the NH3_Input_Data.xslx file in the openmkm_IO example, phases-sheet.

In the documentation (https://vlachosgroup.github.io/pMuTT/api/kinetic_models/omkm_phases/pmutt.omkm.phase.InteractingInterface.html?highlight=site_density#pmutt.omkm.phase.InteractingInterface.site_density) it says that the unit should be g/cm^2, while in the input excel sheet for the example is is molecules/cm^2. The number provided in the example is more in line in mol/cm^2. I think that it should be either molecules or mol as there is no density of surface to convert to number of sites elsewhere. It makes sense to work in mol rather than molecules but this depends on the other quantities used and interconversion between these.

Could you please elaborate on this?

To Reproduce Nothing - this is a documentation question

[wittregr]

Thanks for catching this and bringing it to our attention. You are correct in noting the error in the units here. Site density is in mol/cm2 (moles). We will correct the documentation in both the Excel spreadsheet as well as in the online documentation for pmutt.omkm.phase.InteractingInterface.

[wittregr]

I reviewed all the input spreadsheets for the examples and all note the site density units to be mol/cm2. Can you be more specific as to the spreadsheet with molecules/cm2 as the units for site density?

[francescalb]

It is in the openmkm_io example found here: https://raw.githubusercontent.com/VlachosGroup/pMuTT/master/docs/source/examples_jupyter/omkm_io/omkm_io.zip

The file is NH3_Input_Data.xlsx, sheet: phases, column D (site density).

Copy of text from the spreadsheet: "Site density in molecule/cm2. Only required for InteractingInterface"

I downloaded it again yesterday (Aug 13, and it was like that).

Your question suggests me that there are more than one example for openmkm? I would be grateful for pointer towards those.

[wittregr]

Thank you. I forgot to check the .zip files. I will correct these as well.

[wittregr]

Site density description corrected from molecules/cm2 to moles/cm2 in Excel input files in example directories and included zip files.