GCMC Simulation of CO₂ Adsorption in Montmorillonite Clay

LAMMPS
1

Hello everyone,

I am working on simulation of CO₂ adsorption in montmorillonite clay using GCMC in LAMMPS. I have built the clay model in Material Studio and converted the CIF file to LAMMPS format using Ovito, but the generated LAMMPS data file is not working correctly.

Since I am new to MD and GCMC simulations, I would greatly appreciate any guidance on:

  1. Properly setting up the LAMMPS input file for montmorillonite clay.
  2. Choosing and applying the correct force field (e.g., ClayFF).
  3. Running GCMC simulations for CO₂ adsorption.

This cif file prepared by ms.
1100106 (2) (0 0 1).cif (67.0 KB)

this is converted lammps code.
mt1_final_fixed.data (49.5 KB)

I have prepared some files with my limited knowledge to run the GCMC simulation. These are:

co2.data (452 Bytes)
gcmc.in (371 Bytes)
md.in (452 Bytes)

Additionally, if anyone is willing to guide me through this process, I would be extremely grateful. You can reach me at ([email protected]) for further discussion.

Thank you in advance for your help!

Best regards,
MD. ALIF HOSAIN

1 Like
2

If you want help with LAMMPS you should post in the LAMMPS category and not in a place where your posts are off-topic.

GCMC is a rather advanced topic. Why not just start learning MD with something simpler. E.g. by properly studying some of the available tutorials. Starting directly with such a complex problem and without training is a very bad idea.

That is the job of your adviser. Please think about what you are asking here. Why would anybody volunteer to do that job, especially when you offer nothing in exchange for that?