Dear all,
I'm simulating the CO2 adsorption on two graphite sheets using the LAMMPS software and I calculated the density profiles in the pore width. Now I would like to compare the results with some experimental values. In the laboratory I obtained the quantities adsorbed as mmol/grams of adsorbent.
Do any of you know how to calculate the same quantities starting from the density profile of LAMMPS?
Thank you in advance,
Beatrice