\(\renewcommand{\AA}{\text{Å}}\)

fix wall/reflect/stochastic command

Syntax

fix ID group-ID wall/reflect/stochastic rstyle seed face args ... keyword value ...

  • ID, group-ID are documented in fix command

  • wall/reflect/stochastic = style name of this fix command

  • rstyle = diffusive or maxwell or ccl

  • seed = random seed for stochasticity (positive integer)

  • one or more face/args pairs may be appended

  • face = xlo or xhi or ylo or yhi or zlo or zhi

    args = pos temp velx vely velz accomx accomy accomz
  pos = EDGE or constant
    EDGE = current lo or hi edge of simulation box
    constant = number like 0.0 or 30.0 (distance units)
  temp = wall temperature (temperature units)
  velx,vely,velz = wall velocity in x,y,z directions (velocity units)
  accomx,accomy,accomz = accommodation coeffs in x,y,z directions (unitless)
    not specified for rstyle = diffusive
    single accom coeff specified for rstyle maxwell
    all 3 coeffs specified for rstyle cll

  • zero or more keyword/value pairs may be appended

  • keyword = units

    units value = lattice or box
  lattice = the wall position is defined in lattice units
  box = the wall position is defined in simulation box units

Examples

fix zwalls all wall/reflect/stochastic diffusive 23424 zlo EDGE 300 0.1 0.1 0 zhi EDGE 200 0.1 0.1 0
fix ywalls all wall/reflect/stochastic maxwell 345533 ylo 5.0 300 0.1 0.0 0.0 0.8 yhi 10.0 300 0.1 0.0 0.0 0.8
fix xwalls all wall/reflect/stochastic cercignanilampis 2308 xlo 0.0 300 0.0 0.1 0.9 0.8 0.7 xhi EDGE 300 0.0 0.1 0 0.9 0.8 0.7 units box

Description

Bound the simulation with one or more walls which reflect particles in the specified group when they attempt to move through them.

Reflection means that if an atom moves outside the wall on a timestep (e.g. due to the fix nve command), then it is put back inside the wall with a changed velocity.

This fix models treats the wall as a moving solid boundary with a finite temperature, which can exchange energy with particles that collide with it. This is different than the simpler fix wall/reflect command which models mirror reflection. For this fix, the post collision velocity of each particle is treated stochastically. The randomness can come from many sources: thermal motion of the wall atoms, surface roughness, etc. Three stochastic reflection models are currently implemented.

For rstyle diffusive, particles are reflected diffusively. Their velocity distribution corresponds to an equilibrium distribution of particles at the wall temperature. No accommodation coefficients are specified.

For rstyle maxwell, particle reflection is Maxwellian which means partially diffusive and partially specular (Maxwell). A single accommodation coeff is specified which must be between 0.0 and 1.0 inclusive. It determines the fraction of the collision which is diffusive versus specular. An accommodation coefficient of 1.0 is fully diffusive; a coefficient of 0.0 is fully specular.

For rstyle cll, particle collisions are computed by the Cercignani/Lampis model. See CL and To for details. Three accommodations coefficient are specified. Each must be between 0.0 and 1.0 inclusive. Two are velocity accommodation coefficients; one is a normal kinetic energy accommodation. The normal coeff is the one corresponding to the normal of the wall itself. For example if the wall is ylo or yhi, accomx and accomz are the tangential velocity accommodation coefficients, and accomy is the normal kinetic energy accommodation coefficient.

The optional units keyword determines the distance units used to define a wall position. A box value selects standard distance units as defined by the units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacings.

Restrictions

This fix has the same limitations as the fix wall/reflect command. Any dimension (xyz) that has a wall must be non-periodic. It should not be used with rigid bodies such as those defined by the fix rigid command. The wall velocity must lie on the same plane as the wall itself.

This fix is part of the EXTRA-FIX package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.

Default

The default for the units keyword is lattice.

(Maxwell) J.C. Maxwell, Philos. Tans. Royal Soc. London, 157: 49-88 (1867).

(Cercignani) C. Cercignani and M. Lampis. Trans. Theory Stat. Phys. 1, 2, 101 (1971).

(To) Q.D. To, V.H. Vu, G. Lauriat, and C. Leonard. J. Math. Phys. 56, 103101 (2015).