Dear LAMMPS users and developers,
I’m trying to simulate the deposition of water molecules on a substrate made of glassy water.
Molecules are deposited using fix deposit, and integrated with NVE.
The substrate is integrated with NVT.
This setup has already been used for atomic liquids (see for example articles on deposition from Ludovic Berthier and coworkers).
When considering monoatomic water, deposited particles (with the chosen parameters) solidify on the substrate.
However, when considering molecular water (tip4p/2005), deposited molecules do thermalize with the substrate, but do not solidify and can eventually even scatter from the surface after performing some dynamics on it. This behavior is observed for temperatures of the substrate up to ~ 60 K, below which deposited molecules finally solidify.
If I perform deposition of molecular water without using the fix deposit, by considering as initial configuration of the system the same substrate of molecules (in NVT) plus extra molecules on the upper part of the box with negative velocity along z integrated with NVE, then deposited particles do solidify (I tried up to a temperature of the substrate of 180 K).
I attached the script used to deposit one molecule with fix deposit.
LAMMPS version: lammps-3Mar20
Thank you very much for any advice.
H2O.dat (422 Bytes)
Configuration_box.dat (91 KB)
in.tip4p (5.25 KB)