Dear lammps experts,
I am trying to simulate mercury adsorption onto iron surfaces. I have read many articles but I still cannot find the parameter for Hg Hg interaction. Have anyone ever simulated the system like this before?
Thank in advance.
Tat
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I wonder about your ability to search the literature. It didn’t take me much time to find publications with potentials for modeling mercury (less time than to type this). Here are two examples of publications that seem to describe suitable potentials:
- Application of the embedded atom model to liquid mercury | High Temperature (note, there is an erratum) using EAM (you likely will need create or adapt a small program like the ones LAMMPS has in the tools folder to generate the potential file from the parameters in the paper).
- An effective pair potential for thermodynamics and structural properties of liquid mercury | The Journal of Chemical Physics | AIP Publishing which can be implemented using either pair style table or the new pair style lepton.