Hello RASPA community,
I wonder if enthalpy of adsorption of individual components in a binary mixture can be reliably computed using the fluctuation formula?
I am simulating a system for competitive adsorption of CH4 and N2 in NaY zeolites using the GCMC technique. Although RASPA can calculate "total enthalpy of adsorption" correctly, it returns "-nan" values for enthalpy of adsorption of each component in the mixture (i.e. CH4 and N2).
I wonder if anyone has a clue why this is the case? Is this a RASPA problem or the fluctuation formula cannot be used for this purpose?
Many thanks in advance.
The fluctuation formula has to be used in the grand-conical ensemble, i.e. the molecules must fluctuate.
Numerical problems might also occur at high loadings where the lack of accepted insertions/deletions can become a problem.