Dear All,
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
Dear All,
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
interaction energies are an input parameter to classical MD
simulation, and interaction potentials are usually not very
transferable, i.e. only valid for a specific chemical environment or a
limited range of boundary conditions (temperature, pressure).
parameters derived from mixing rules are even less reliable, and
mixing rules are differently well applicable to different situations.
thus, if you want to compute these interactions with only the elements
(and geometry) as input parameters, you have to do quantum chemical
calculations.
FWIW, in the data file, you can give per atom type non-bonded
parameters (Pair Coeffs), which is mostly applicable to (bio)molecular
force fields, and as per pair of atom types parameters (PairIJ
Coeffs).
axel.
Hi zeeshan
The pair wise interactions are based on atom types.
It is up to you to decide whether carbon and oxygen in each molecule should have the same type or not
Hope this helps
Arun