[lammps-users] Lj potential parameters for argon gas and BNNT

Hi all
My simulation system contains argon gas and BNNT. The potential between the BNNT particles is BNC.tersoff and the potential between the gas and the nanotube is Lj. I am currently having trouble determining the Lj parameters between Ar-B and Ar-N and could not find an article about it. Thank you for your help in this regard and for introducing the article.

You should look into some “general” force field like “DREIDING”. Those will have parameters for many elements and some rules on how to generate mixed parameters. The accuracy of such generic parameters is going to be less than something specifically parameterized for your purpose, but it can be a starting point.

If you want something more accurate you have to keep searching, or learn how to derive force field parameters yourself, in your specific case by preference as additional tersoff parameters.