Is the AuO ReaxFF force field applied for Au-water system

Dear LAMMPS users,

I am looking for a force field for water-metal interactions which take consideration of electrostatic interactions between water and the induced charges in the metal surface. I want to use a ReaxFF force field to account for the electrostatic interactions.

A ReaxFF force field for Au and O (ffield.reax.AuO) is implemented in lammps. This force field seems only to be validated for pure Au and AuO system and the example case is also given just for AuO system. However, the file ffield.reax.AuO really includes three elements: H, O and Au. So I cannot help but wonder whether this force field could even be applied for a Au-H2O system which consists of all three elements. So I tried simulating water adsorption on a gold surface but always got the error

WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 3 step (fix_qeq_reax.cpp:639)
step2-hbondchk failed: H=0 end(H)=33 str(H+1)=32

and the simulation just collapsed. My question is that is the ReaxFF (ffield.reax.AuO) could even be applied for a water-Au system? Thanks a lot.


Han Hu

Complex Fluids and Multiphase Transport Lab
Mechanical Engineering and Mechanics Department
Drexel University
Hess Engineering Research Laboratories
[email protected]…1685…, [email protected]…24…