Messages

Hi.
How can I calculate the enthalpy of adsorption in the state of adsorption on the adsorbent with extra cation?
The software is not able to calculate the enthalpy for adsorption in this case.

I mean the sentence "how can the values of TranslationProbability, RotationProbability, ReinsertionProbability be calculated?"
  That is, is there a formula to calculate these values or do they have to be guessed؟

The meaning of fluctuating behavior is that, for example, in a temperature range, the results obtained from the conversion behave like a sine function and do not have a specific trend, sometimes they increase and sometimes decrease.

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?

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, for example. 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?

Thank you for your answer;
But when I use this method, the software does not create output folders

Dear Dr. Dubbeldam
I want to simulate a reaction in bulk phase and pore phase with Raspa software
To perform the reaction in the form of bulk phase, I have used the reaction simulation code available in the tutorial in the Raspa examples folder.
How can I change this code to simulate the reaction as a pore phase?

Hi Dear Prof. Dubbeldam
How I can resolve this warning:
REINSERTION MOVE USED ON CHARGED IONS (IF POSSIBLE, CHANGE TO RANDOM TRANSLATION MOVE TO AVOID NUMERICAL PROBLEMS)

Hi dear Prof. Dubbeldam
would you please guide me on how can I convert the XRD test to CIF file