I have build a system which has alumina (AL2O’3) spherical nanoparticle surrounded by carbon dioxide (CO2) gas. So, there are 4 atom types (i.e. Al, O’, C and O). So, I have to give a total of 10 pair coefficient in the LAMMPS. The Al-Al, Al-O’ and O’-O’ pair coefficient were considered under Vashsitha potential. The remaining 7 are defined by LJ potential.
My query is : 1) Is the interaction potential parameters of Carbon - Oxygen with other Carbon dioxide molecule differs from C-O’ interaction, when this oxygen is from alumina.
- Similarly, is the O-O LJ interaction differs from O-O’ lj interaction.
If yes how can I proceed in finding those potentials. Thanks!