Dear Julio Cesar Molina Amat,

You can make use of Genometric Analysis Simulation Program (GASP) simulation software. It is freely available.

https://research.nhgri.nih.gov/software/GASP/

I hope the information will help you.

With Best Wishes,

Samir G Pandya

Hi dear,

you can simulate your process including your zeolite using Gaussian or VASP Or Quantum Expresso.

Sometimes it is no necessary to simulate all structure and all fluid or gas.

Besides, you could simulate all thermodynamic information using the programs that I said you before, and coupled with a program of reactors for all process. Check it.

I could help you. 😄

Julián.