RxMC ensemble

[Mohammad Ahmadi]

We want to simulate a reaction on LTA4A zeolite with sodium as extra cation with RxMC ensemble in Raspa code.
When we add sodium as an extra cation to the simulation code, Raspa shows an error saying that extra cation cannot be used in this ensemble.
To solve this problem, we introduce 96 sodium atoms into the framework along with other reactants including 120 carbon dioxide atoms and 30 hydrogen sulfide atoms, and we have set the sodium stoichiometric coefficient to zero.
At the end, the results were obtained which have a fluctuating state. Is it correct to enter sodium as mentioned? And can the reason for fluctuating results be related to this issue?
Since we are going to investigate the reaction in different ratios of carbon dioxide to hydrogen sulfide, how should we determine the number of atoms we want to enter into the framework? And can the number of atoms or the size of the unit cell cause the results to fluctuate?
And as the last question, how can the values of TranslationProbability, RotationProbability, ReinsertionProbability be calculated?