SurfaceLennardJones

The SurfaceLennardJones potential models the interaction between particles and a planar surface using the Lennard-Jones potential. It is useful for simulating surface adsorption, particle-wall interactions, and other surface phenomena.

There are two types of SurfaceLennardJones potentials implemented:

SurfaceLennardJonesType1

\[U(z) = 4\epsilon \left[ \left(\frac{\sigma}{z-z_s}\right)^{12} - \left(\frac{\sigma}{z-z_s}\right)^6 \right]\]

SurfaceLennardJonesType2

\[U(z) = \epsilon \left[ \left(\frac{\sigma}{z-z_s}\right)^{12} - 2\left(\frac{\sigma}{z-z_s}\right)^6 \right]\]

where:

\(\epsilon\) is the depth of the potential well
\(\sigma\) is the distance at which the potential is zero
\(z\) is the distance of the particle from the surface
\(z_s\) is the position of the surface

type: Surface, SurfaceLennardJonesType1 or SurfaceLennardJonesType2
parameters:
- surfacePosition: real: Position of the surface along the z-axis \([distance]\)
data:
- name: string: Name of the particle type
- epsilon: real: Depth of the potential well \([energy]\)
- sigma: real: Distance at which the potential is zero \([distance]\)

Example:

"surfaceLJ":{
  "type":["Surface","SurfaceLennardJonesType1"],
  "parameters":{
    "surfacePosition": 0.0
  },
  "labels":["name", "epsilon", "sigma"],
  "data":[
    ["A", 1.0, 1.0],
    ["B", 0.5, 0.8]
  ]
}

Note

The force is only applied in the z-direction, perpendicular to the surface.