adsorption heat

Dear all

I am trying to estimate the alkanes adsorpion heat on zeolite!
How can i calculate by lammps?!
In fact my molecules(alkanes) are moveing through the zeolite structure pores!

Dear all

I am trying to estimate the alkanes adsorpion heat on zeolite!
How can i calculate by lammps?!

In fact my molecules(alkanes) are moveing through the zeolite structure pores!

Dear all

I am trying to estimate the alkanes adsorpion heat on zeolite!
How can i calculate by lammps?!

that is primarily a question of (statistical) thermodynamics. look up
a suitable method for your system and then you can look into how to
extract the information from LAMMPS.

In fact my molecules(alkanes) are moveing through the zeolite structure
pores!

so what?

axel.