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[lammps-users] interaction energy between a nanoparticle and h2o molecule
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[lammps-users] interaction energy between a nanoparticle and h2o molecule

From: ZEESHAN AHMED <PG201271008@...6800...>
Date: Tue, 17 Oct 2017 06:07:17 +0000

Dear all,
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?

Thank You!
Thanks and Regards
Zeeshan Ahmed