fix rheo command — LAMMPS documentation

\(\renewcommand{\AA}{\text{Å}}\)

# fix rheo command

## Syntax

    fix ID group-ID rheo cut kstyle zmin keyword values...

- ID, group-ID are documented in fix command

- rheo = style name of this fix command

- cut = cutoff for the kernel (distance)

- kstyle = quintic or RK0 or RK1 or RK2

- zmin = minimal number of neighbors for reproducing kernels

- zero or more keyword/value pairs may be appended to args

- keyword = thermal or interface/reconstruct or surface/detection or shift or rho/sum or density or speed/sound

      thermal turns on thermal evolution
        values = none
      interface/reconstruct reconstructs interfaces with solid particles
        values = none
      surface/detection detects free-surfaces with an absence of particles
        values = sdstyle limit limit/splash
          sdstyle = coordination or divergence
          limit = threshold for surface particles
          limit/splash = threshold for splash particles (unitless)
      shift turns on velocity shifting
        values = none
        optional args = exclude/type or scale/cross/type
          exclude/type values = types
            types = list of types
          scale/cross/type values = shiftscale cmin wmin
            shiftscale = fraction of shifting in normal direction to preserve (unitless)
            cmin = minimum color function value required for scaling (unitless)
            wmin = minimum local same-type support required for any shifting (unitless)
      rho/sum density evolution performed by a kernel summation
        values = none
        optional args = self/mass
          self/mass values = none, a particle uses its own mass in summation
      density specify equilibrium densities for each atom type
        values = rho01, ... rho0N (density)
      speed/sound specify speeds of sound for each atom type
        values = cs0, ... csN (velocity)

## Examples

    fix 1 all rheo 3.0 quintic 0 thermal density 0.1 0.1 speed/sound 10.0 1.0
    fix 1 all rheo 3.0 RK1 10 shift surface/detection coordination 40
    fix 1 all rheo 3.0 RK1 10 shift exclude/type 2*4 scale/cross/type 0.05 0.02 0.5
    fix 1 all rheo 3.0 RK1 10 rhosum self/mass

## Description

Added in version 29Aug2024.

Perform time integration for RHEO particles, updating positions, velocities, and densities. For a detailed breakdown of the integration timestep and numerical details, see (Palermo). For an overview and list of other features available in the RHEO package, see the RHEO howto.

The type of kernel is specified using kstyle and the cutoff is cut. Four kernels are currently available. The quintic kernel is a standard quintic spline function commonly used in SPH. The other options, RK0, RK1, and RK2, are zeroth, first, and second order reproducing. To generate a reproducing kernel, a particle must have sufficient neighbors inside the kernel cutoff distance (a coordination number) to accurately calculate moments. This threshold is set by zmin. If reproducing kernels are requested but a particle has fewer neighbors, then it will revert to a non-reproducing quintic kernel until it gains more neighbors.

To model temperature evolution, one must specify the thermal keyword, define a separate instance of fix rheo/thermal, and use atom style rheo/thermal.

By default, the density of solid RHEO particles does not evolve and forces with fluid particles are calculated using the current velocity of the solid particle. If the interface/reconstruct keyword is used, then the density and velocity of solid particles are alternatively reconstructed for every fluid-solid interaction to ensure no-slip and pressure-balanced boundaries. This is done by estimating the location of the fluid-solid interface and extrapolating fluid particle properties across the interface to calculate a temporary apparent density and velocity for a solid particle. The numerical details are the same as those described in (Palermo) except there is an additional restriction that the reconstructed solid density cannot be less than the equilibrium density. This prevents fluid particles from sticking to solid surfaces.

A modified form of Fickian particle shifting can be enabled with the shift keyword. This effectively shifts particle positions to generate a more uniform spatial distribution. By default, shifting does not consider the type of a particle and therefore may be inappropriate in systems consisting of multiple atom types representing multiple fluid phases. However, two optional sub-arguments can follow the shift keyword, exclude/type and scale/cross/type to adjust shifting at fluid interfaces.

The exclude/type option lets the user specify a list of atom types which are not shifted, types. A wild-card asterisk can be used in place of or in conjunction with the types argument to toggle shifting for multiple atom types. This takes the form “*” or “*n” or “m*” or “m*n”. If \(N\) is the number of atom types, then an asterisk with no numeric values means all types from 1 to \(N\). A leading asterisk means all types from 1 to n (inclusive). A trailing asterisk means all types from m to \(N\) (inclusive). A middle asterisk means all types from m to n (inclusive).

The scale/cross/type option is designed to handle interfaces between fluids made up of different atom types. Similar to the method by (Yang), a color function is calculated and used to estimate a local interfacial normal vector. Shifting along this normal direction is rescaled by a factor of scaleshift, such that a value of scaleshift of zero implies there is no shifting in the normal direction and a value of scaleshift of one implies no change in behavior. This scaling is only applied to atoms with a color function value greater than cmin. To handle scenarios of a small inclusion of one fluid type (e.g. a single atom) inside another, the degree of same-type support is calculated

\[W_{i,\mathrm{same}} = \sum_{j} W_{ij} \delta_{ij}\]

where \(\delta_{ij}\) is zero if atoms \(i\) and \(j\) have different types but unity otherwise. If \(W_{i,\mathrm{same}}\) is ever less than the specified value of wmin, shifting is turned off for particle \(i\)

In systems with free surfaces (atom-vacuum), the surface/detection keyword can classify the location of particles as being within the bulk fluid, on a free surface, or isolated from other particles in a splash or droplet. Shifting is then disabled in the normal direction away from the free surface to prevent particles from diffusing away. Surface detection can also be used to control surface-nucleated effects like oxidation when used in combination with fix rheo/oxidation. Surface detection is not performed on solid bodies.

The surface/detection keyword takes three arguments: sdstyle, limit, and limit/splash. The first, sdstyle, specifies whether surface particles are identified using a coordination number (coordination) or the divergence of the local particle positions (divergence). The threshold value for a surface particle for either of these criteria is set by the numerical value of limit. Additionally, if a particle’s coordination number is too low, i.e. if it has separated off from the bulk in a droplet, it is not possible to define surfaces and the particle is classified as a splash. The coordination threshold for this classification is set by the numerical value of limit/splash.

By default, RHEO integrates particles’ densities using a mass diffusion equation. Alternatively, one can update densities every timestep by performing a kernel summation of the masses of neighboring particles by specifying the rho/sum keyword. Following this keyword, one may include the optional self/mass sub-argument which modifies the behavior of the density summation. Typically, the density \(\rho\) of a particle is calculated as the sum over neighbors

\[\rho_i = \sum_{j} W_{ij} M_j\]

where \(W_{ij}\) is the kernel, and \(M_j\) is the mass of particle \(j\). The self/mass keyword augments this expression by replacing \(M_j\) with \(M_i\). This may be useful in simulations of multiple fluid phases with large differences in density, (Hu).

The density keyword is used to specify the equilibrium density of each of the N particle types. It must be followed by N numerical values specifying each type’s equilibrium density rho0.

The speed/sound keyword is used to specify the speed of sound of each of the N particle types. It must be followed by N numerical values specifying each type’s speed of sound cs. These values may be ignored if the pressure equation of state has a non-constant speed of sound, as discussed further in fix rheo/pressure.

## Restart, fix_modify, output, run start/stop, minimize info

No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix. No global or per-atom quantities are stored by this fix for access by various output commands. No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.

## Restrictions

This fix must be used with atom style rheo or rheo/thermal. This fix must be used in conjunction with fix rheo/pressure. and fix rheo/viscosity. If the thermal setting is used, there must also be an instance of fix rheo/thermal. The fix group must be set to all. Only one instance of fix rheo may be defined and it must be defined prior to all other RHEO fixes in the input script.

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

## Related commands

fix rheo/viscosity, fix rheo/pressure, fix rheo/thermal, pair rheo, compute rheo/property/atom

## Default

rho0 and cs are set to 1.0 for all atom types.

(Palermo) Palermo, Wolf, Clemmer, O’Connor, Phys. Fluids, 36, 113337 (2024).

(Yang) Yang, Rakhsha, Hu, Negrut, J. Comp. Physics, 458, 111079 (2022).

(Hu) Hu, and Adams, J. Comp. Physics, 213, 844-861 (2006).