Building slit pore model using PPP pbc

Dear lammps-users,

I want to build a montmorillonite slit pore like picture(a) following. Considering period boundary condiction on z direction, if there exists repulsion among lower atoms nearby bottom of system and upper atoms nearby top of system ? And whether the model like picture(b) can be regarded as slit pore like (a) when considering the period boundary condition on z direction or not ? Could you give me some suggestions about period boundary condition in lammps? Thank you very much.

Best regards.

Dongbo Wang


there are loads of publications on these kinds of systems in the published literature. study those and follow the example of those that are most credible and provide sufficient (technical) information. this is usually in the supplemental data these days.