86 lines
2.7 KiB
ReStructuredText
86 lines
2.7 KiB
ReStructuredText
.. index:: fix rheo/oxidation
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fix rheo/oxidation command
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==========================
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Syntax
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""""""
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.. parsed-literal::
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fix ID group-ID rheo/oxidation cut btype rsurf
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* rheo/oxidation = style name of this fix command
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* cut = maximum bond length (distance units)
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* btype = type of bonds created
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* rsurf = distance from surface to create bonds (distance units)
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Examples
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""""""""
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.. code-block:: LAMMPS
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fix 1 all rheo/oxidation 1.5 2 0.0
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fix 1 all rheo/oxidation 1.0 1 2.0
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Description
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"""""""""""
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.. versionadded:: TBD
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This fix dynamically creates bonds on the surface of fluids to
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represent physical processes such as oxidation. It is intended
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for use with bond style :doc:`bond rheo/shell <bond_rheo_shell>`.
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Every timestep, particles check neighbors within a distance of *cut*.
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This distance must be smaller than the kernel length defined in
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:doc:`fix rheo <fix_rheo>`. Bonds of type *btype* are created between
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a fluid particle and either a fluid or solid neighbor. The fluid particles
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must also be on the fluid surface, or within a distance of *rsurf* from
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the surface. This process is further described in
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:ref:`(Clemmer) <howto_rheo_clemmer2>`.
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If used in conjunction with solid bodies, such as those generated
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by the *react* option of :doc:`fix rheo/thermal <fix_rheo_thermal>`,
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it is recommended to use a :doc:`hybrid bond style <bond_hybrid>`
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with different bond types for solid and oxide bonds.
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Restart, fix_modify, output, run start/stop, minimize info
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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No information about this fix is written to :doc:`binary restart files <restart>`.
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None of the :doc:`fix_modify <fix_modify>` options
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are relevant to this fix. No global or per-atom quantities are stored
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by this fix for access by various :doc:`output commands <Howto_output>`.
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No parameter of this fix can be used with the *start/stop* keywords of
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the :doc:`run <run>` command. This fix is not invoked during :doc:`energy minimization <minimize>`.
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Restrictions
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""""""""""""
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This fix must be used with the bond style :doc:`rheo/shell <bond_rheo_shell>`
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and :doc:`fix rheo <fix_rheo>` with surface detection enabled.
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This fix is part of the RHEO package. It is only enabled if
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LAMMPS was built with that package. See the :doc:`Build package <Build_package>`
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page for more info.
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Related commands
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""""""""""""""""
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:doc:`fix rheo <fix_rheo>`,
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:doc:`bond rheo/shell <bond_rheo_shell>`,
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:doc:`compute rheo/property/atom <compute_rheo_property_atom>`
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Default
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"""""""
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none
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----------
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.. _howto_rheo_clemmer2:
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**(Clemmer)** Clemmer, Pierce, O'Connor, Nevins, Jones, Lechman, Tencer, Appl. Math. Model., 130, 310-326 (2024).
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