Ice nucleation simulation by LAMMPS

Dear all,

I am a Ph.D. candidate and a novice in LAMMPS. My research area is ice nucleation induced by electric fields. I want to use LAMMPS to conduct the molecular dynamics simulation to help me explain some phenomena discovered in experiments. First of all, I have chosen some papers for study and tried to reproduce two of them. However, I have encountered some problems, so I would like to consult you.

Firstly, I would introduce my simulation case. There are two cases, one is the ice nucleation on a grooved graphene surface (refer to the paper “Enhancing and Impeding Heterogeneous Ice Nucleation through Nanogrooves”, DOI: 10.1021/acs.jpcc.8b07779), and the other is the ice nucleation on a grooved aluminum surface (refer to the paper “Roles of Surface Energy and Temperature in Heterogeneous Ice Nucleation”, DOI: 10.1021/acs.jpcc.7b02848, but I have changed the material of surface).

The problems I face now are as follows:

  1. On the grooved graphite surface, I have observed the hexagonal ice around the groove; however, it no longer grows along the positive z-axis direction.
  2. On the grooved aluminum surface, I haven’t observed the obvious hexagonal ice although I think the simulation time is enough long.

I have introduced the setting of my simulation in the appendix file “Consult.docx”, and also provided the “in.file” and “data.file” in appendix.

I appreciate any guidance.

Best Regards,

Consult.docx (8.5 MB)
Al_jnp.eam (34.9 KB) (604.0 KB) (2.0 KB) (2.4 MB) (9.1 KB)

Sorry, but this forum cannot be a substitute for a competent tutor and take over the role of your adviser.
The discussion of your results is something that you should have with your adviser and if your adviser doesn’t feel competent, they should look for a sufficiently competent, experienced, and interested collaborator.