Lammps about hydrogen adsorption

Excuse me, I want to learn Lammps,but I don’t know whether it is useful to me,My research topic is about hydrogen storage materials,and I want simulate the process of hydrogen adsorption in metal organic framework or covalent organic frameworks.Can I use Lammps to simulate?
Looking forward to hearing from you soon.

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I suggest you find a paper that models H adsorption

in your substrate via MD. Figure out what potentials it

uses. Then look in the LAMMPS doc pages to see

if LAMMPS has those potentials. If it does, then you

can likely run a model similar to what is in the paper

and try it out.


Chances are yes, you can use it. But certainly this answer is based on my educated guess about what you are trying to do. You are probably interested in using classical potentials and not first-principles to model such process. Lammps indeed is a classical simulation framework that will allow you to simulate the system at the classical level. You are probably going to be using Grand Canonical Monte Carlo simulations to mimick H adsorption and yes, there is already a fix implemented to achieve such a goal. Your task as usual will be to find and/or decide which model for the interactions is to be employed and prepare the corresponding input data files that Lammps requires. This is a non-trivial task especially for begginers due to the inherent complexities of the process you intend to simulate thus be thorough and careful all along the way.