I would like to simulate N2 sorption in a mesoporous material. I used same settings as in the tutorial "Predicting the loading of CH4 in zeolite MFI with Sorption". I just changed the molecule to N2 (that i draw) and the temperature to 77 K. Unfortunately I receive a type I isotherm without any hysteresis. Do you know publications that use MS to simulate N2 sorption at 77 K or is there another tutorial that can help? Thank you very much!
The Sorption module uses Monte Carlo. It does not generate separate adsorption and desorption curves. The assumption is that the system is always at true equilibrium. The simulation involves inserting the sorbate molecules randomly within the porous material. So it does not depend on the physical pathway. I suspect the equilibrium approximation would put the simulated curve closer to the experimental adsorption curve, but that would depend on the mechanism of hysteresis, which can vary apparently.