hi dear users , for simulating of water flow in nanochannel with copper walls(poiseuille flow) i want to set
set the charge on mostly inner layyer of cu of walls, what are thw usual ions of copper cu+1 ? or cu+2 ?
and what are the the epsilon and sigma for cu+1 and cu+2 ?
thank you dear users
hi dear users , for simulating of water flow in nanochannel with copper
walls(poiseuille flow) i want to set
set the charge on mostly inner layyer of cu of walls, what are thw usual
ions of copper cu+1 ? or cu+2 ?
and what are the the epsilon and sigma for cu+1 and cu+2 ?
these are the wrong questions at the wrong place. it is *your* choice
to pick parameters and either use suggestions from suitable
publications or learn how to derive and validate them yourself.
even more so, there are two issues that factor in as well: 1) charges
are never localized to the degree that your questions imply 2)
espsilon and sigma in conventional force fields are chosen in
combination with the (partial) charge to balance each other and
provide the desired description.
all of that has very little to do with LAMMPS itself, since those are
all input parameters and LAMMPS doesn't care. it just takes what you
feed it and computes energies and forces according to your input.
axel.