I was referring a paper. And simulatneously tried to calculate on my own also the values don’t seem to match, the systen is of porous carbon supercapacitor system. The volume I mentioned above is the volume of system including the void voulme in both electrodes. In paper I saw that they are not using the void volume, this is the paper the concentration they have considered is 1.5M Bmim pf6 in ACN but the values I am calculating don’t match. The no of ion pairs is being calculated lesser and the no of ACN molecules are being calculated higher.
I am doing this way:
1)consider density of pure ACN backcalculate the no of molecules for require size of simulation box
2) And considering ion pairs, if 1.5* Avogadro number of ion pairs for 1L then how many ion pairs for required size of simulation box
The no of ion pairs is being calculated lesser and the no of ACN molecules are being calculated higher. They are considering ion pairs 230 while I get 178 and ACN they are using 2146 and my calculation gives me 2270.