Dear RASPA users,
I'm new to RASPA and I'm currently learning how to set up adsorption simulations for porous materials.
I would like to simulate the adsorption of a gas molecule in a zeolite using GCMC. I have prepared the zeolite structure and the adsorbate molecule, but I'm still not completely sure about the appropriate simulation settings, especially the choice of simulation box size and the number of equilibration and production cycles.
For those who have experience with similar systems, what would you recommend as a reasonable starting point for these parameters? Are there any common mistakes that beginners should avoid when setting up a GCMC simulation in RASPA?
Any advice or example input files would be greatly appreciated.
Thanks in advance for your help.
Best regards,
Margaret J. Atwood
I'm new to RASPA and I'm currently learning how to set up adsorption simulations for porous materials.
I would like to simulate the adsorption of a gas molecule in a zeolite using GCMC. I have prepared the zeolite structure and the adsorbate molecule, but I'm still not completely sure about the appropriate simulation settings, especially the choice of simulation box size and the number of equilibration and production cycles.
For those who have experience with similar systems, what would you recommend as a reasonable starting point for these parameters? Are there any common mistakes that beginners should avoid when setting up a GCMC simulation in RASPA?
Any advice or example input files would be greatly appreciated.
Thanks in advance for your help.
Best regards,
Margaret J. Atwood