[lammps-users] interaction energy between a nanoparticle and h2o molecule
ZEESHAN AHMED <PG201271008@...6800...>
Tue, 17 Oct 2017 06:07:17 +0000
To find out the interaction energy (vdwl) in LAMMPS, I created a spherical nanoparticle and a water molecule. What I found out that this energy decreases with increase in distance of water molecule from the nanoparticle which is obvious. But when I am increasing the nanoparticle size the energy varies. I am doing this so that I can compare this Molecular mechanics energy with the obtained energy from quantum mechanics. I did this to avoid using the mixing rule for nanoparticle and water interaction.
Also, is it okay to use any mixing rule even though nanoparticle ( vashsihta potential)uses one potential and water (lj potential)uses some other potential?