Hello Everyone,
My aim is to create silver nanoparticles in an aqueous solution. For my problem, I created a spherical nanoparticle separately and then I surrounded it with water molecules. But as soon as I start the simulation with the whole system, the nanoparticles disintegrates into silver atoms separately. The nanoparticle does not remain a nano sphere, the silver atoms diffuse in water. I am using EAM potential for Ag-Ag interaction, LJ for Ag-wat interaction. So, my question is : Do I need to add a separate potential for Ag-Ag interation to keep them together that makes them behave as a nanoparticle or Do I need to add fix/rigid to make them behave as a rigid body.
I would appreciate any help.
Thanks,
Rahul
Hello Everyone,
My aim is to create silver nanoparticles in an aqueous solution. For my
problem, I created a spherical nanoparticle separately and then I surrounded
it with water molecules. But as soon as I start the simulation with the
whole system, the nanoparticles disintegrates into silver atoms separately.
The nanoparticle does not remain a nano sphere, the silver atoms diffuse in
water. I am using EAM potential for Ag-Ag interaction, LJ for Ag-wat
interaction. So, my question is : Do I need to add a separate potential for
Ag-Ag interation to keep them together that makes them behave as a
nanoparticle or Do I need to add fix/rigid to make them behave as a rigid
body.
no. that would just be hiding the problem. also, then there would be
no point in using EAM.
before trying to simulate a multi-component system, first set up a
simulation for each component separately and verify that those
simulations have reasonable simulation parameters and work well. then
you have to make sure that each of these settings are compatible with
each other. and only then you can consider merging the two
systems/simulations.
at that point, you have to very carefully check, that you don't have
any close contacts and that you properly relax and equilibrate the
interface between the two subsystems.
axel.