I am trying to find the interaction energy between copper and carbon dioxide. There are many mixing rules available for that like LB mixing rule. But the problem with LB mixing rule is that it sometimes overestimates the potential parameters. So, to verify that I did find energy interaction between copper and carbon dioxide molecule.
But in the lammps data file I have to give interaction parameters separately like (C-O, Cu-C and Cu-O interactions). Do the Carbon and oxygen interactions are different with copper when they are in a molecule? Or are they same if I calculate Cu-C, Cu-O and C-O interactions separately? Any kind of help is appreciable. Thanks
PhD Student (Mechanical Engineering)