Inquiry regarding RASPA calculations -Chemical potential and Number of molecules

[Temoor]

Hi all,

I have a 3 questions to discuss regarding GCMC by RASPA.

1) I believe that the default calculation of adsorption in RASPA is through GCMC. Is it correct?

2) If yes (refer to question 1), how does the RASPA calculating the chemical potential during the adsorption calculation (as I am not inputting any chemical potential in the input file) and I cannot see the chemical potential printed in the output file. For example, please see this tutorial example from RASPA github: https://github.com/iRASPA/RASPA2/tree/master/examples/Basic/7_Adsorption_of_Methane_in_MFI/Output/System_0

3) The GCMC is calculating the total number of molecules in porous system. If the pores are small let's say 1A, we could say that the number of molecules is equal to the adsorbed phase in that confined pore. However, if the pores are larger (let's say 3nm ~ 30A), there is a significant free gas in the system in the middle region and I believe that the total number of molecules will not correspond to the adsorbed molecules. However, RASPA is considering number of molecules = adsorbed molecules in the calculation and provide final results based on this assumption. Do you think I need to subtract the free gas molecules from the calculation to get an actual adsorption value.

I believe these are some basic  questions, but I need the clarity for generating accurate results.

Thanks,
Temoor