Dear Lammps Users,
I am studying about the effects of Coulombic interaction between SPC/E water molecules and polarized solid surface. The interaction between solid and liquid is model by LJ (12-6). However, we now apply charge to the solid surface contacting the the liquid domain to investigating the influences of Coulombic forces. I was wondering that which pair style we should use among: lj/cut/coul/cut, lj/cut/coul/long, and lj/cut/coul/debye to model the solid-liquid interactions, and the reason? Could anyone support me for this issue?
Sincerely yours,
Truong
Dear Lammps Users,
I am studying about the effects of Coulombic interaction between SPC/E water
molecules and polarized solid surface. The interaction between solid and
liquid is model by LJ (12-6). However, we now apply charge to the solid
surface contacting the the liquid domain to investigating the influences of
Coulombic forces. I was wondering that which pair style we should use among:
lj/cut/coul/cut, lj/cut/coul/long, and lj/cut/coul/debye to model the
solid-liquid interactions, and the reason? Could anyone support me for this
issue?
this is a discussion that you should have with your adviser. what you
asking about is determined by the details of the science and not
really a LAMMPS question. LAMMPS provides many tools, but the science
determines which ones to use, and it is the job of the user to make a
choice. LAMMPS will only complain about incompatible choices, if it
can find out about it.
axel.
I think prior to the pair potentials the elephant in the room you should notice is the fact that if your slab is to develop a net dipole an artificial electric field will be created in the direction perpendicular to the slab when pbcs are employed. Depending on the dipole moment such field could be made smaller by increasing the system size but the best approach is probably to bound the water between two oppositely-oriented slabs to recoup the right decay of the dipolar field.
Carlos