Wetting of droplet on substrate surface

Dear Axel,

Thank you very much for your reply.

I show my .in file as follws.


there is no additional information and insight in this file. all that i wrote in my previous e-mail still applies.
everything else matter of best practices in MD simulations and choices that you have to make (and possibly defend or justify when publishing your results).

if you pay attention to what i wrote then you should notice that i didn’t say that a small droplet size would be unphysical, but rather that it is quite “physical” (or not unphysical) that such small droplets behave differently than macroscopic drops, that is are more mobile. if there is a common theme in nanotechnology it is that behavior at the nanoscale can be quite different. this kind of system is not a new object to study, so it should be easy to find plenty of publications describing such kind of simulations and what kind of behavior for what size of droplets (and force field parameters) to expect. what my personal opinions and preferences are is in this context is irrelevant.



Hi Yongji,

Maybe this paper can be useful for your simulation set up (https://pubs.acs.org/doi/abs/10.1021/la304645w). Are you represent a cylindrical droplet or spherical?

In my simulation of the wetting process, the water droplets formed are “stables”, i.e., the contact angle reaches an equilibrium value and oscillates. Could be that the interaction substrate-liquid parameters are stronger, this implies that adsorption energies are higher than cohesive energies and the liquid molecules trend to form a liquid film instead of a droplet. I suggest you review carefully the parameters used for similar systems in the literature.