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:
- 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.
- 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.