Simulating polarizable liquid in the slab configuration

LAMMPS LAMMPS Mailing List Mirror
1

Hi.

I am new to LAMMPS (but not to simulations); I have been reading the user manual and considering to use the package for my simulations. I understand that (1) we can simulate polarizable systems and (2) we can incorporate the slab (Yeh) correction to Ewald or other methods such as pme or pppme. However, before investing any further I would very much like to check the following:

  1. Can we use any of the polarizable methods in the slab configuration in conjunction with the slab --Yeh correction-- to mimic 2D Ewald? I am particularly interested in simulations of molten salts at interfaces.
  2. Can we run simulations for electrode/liquid interfaces where the potential at the electrode is kept constant while using polarizable ions as the liquid and the Yeh correction to mimic 2D-Ewald because the system is a slab?
    Thanks in advance for your help and consideration.

Shobha
University of Iowa

2

If the polarizable methods in LAMMPS work with the 3D kspace solvers such as Ewald and PPPM, then they should also work with the slab correction to mimic a 2D Ewald sum as well.

Stan

3

Thanks Stan for the help.

Shobha
University of Iowa