Commit 614a1084 authored by Roberto Porcu's avatar Roberto Porcu
Browse files

Updated the inputs for problem definition with chemical reactions

parent 88231d5e
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+165 −22
Changes for docs/source/inputs/InputsProblemDefinition.rst: 165 added lines, 22 removed lines.
Original line number Diff line number Diff line
@@ -90,22 +90,31 @@ MFIX-Exa settings

The following inputs must be preceded by "mfix."

+----------------------+-------------------------------------------------------------------------+----------+-----------+
+------------------------+-------------------------------------------------------------------+----------+-----------+
|                        | Description                                                       |   Type   | Default   |
+======================+=========================================================================+==========+===========+
+========================+===================================================================+==========+===========+
| geometry               | Which type of EB geometry are we using?                           |   String |           |
+----------------------+-------------------------------------------------------------------------+----------+-----------+
| levelset__refinement | Refinement factor of levelset resolution relative to level 0 resolution |   Int    | 1         |
+----------------------+-------------------------------------------------------------------------+----------+-----------+
+------------------------+-------------------------------------------------------------------+----------+-----------+
| levelset__refinement   | Refinement factor of levelset resolution relative to level 0      |   Int    | 1         |
|                        | resolution                                                        |          |           |
+------------------------+-------------------------------------------------------------------+----------+-----------+
| po_no_par_out          | Let particles exit (default) or bounce-back at pressure outflows  |   Int    | 0         |
+----------------------+-------------------------------------------------------------------------+----------+-----------+
+------------------------+-------------------------------------------------------------------+----------+-----------+
| gravity                | Gravity vector (e.g., mfix.gravity = -9.81  0.0  0.0) [required]  |  Reals   |  None     |
+----------------------+-------------------------------------------------------------------------+----------+-----------+
+------------------------+-------------------------------------------------------------------+----------+-----------+
| advect_density         | Switch for turning ON (1) or OFF (0) fluid density evolution      |   Int    | 0         |
+------------------------+-------------------------------------------------------------------+----------+-----------+
| advect_enthalpy        | Switch for turning ON (1) or OFF (0) fluid temperature evolution  |   Int    | 0         |
+----------------------+-------------------------------------------------------------------------+----------+-----------+
+------------------------+-------------------------------------------------------------------+----------+-----------+
| advect_fluid_species   | Switch for turning ON (1) or OFF (0) fluid species mass fraction  |   Int    | 0         |
|                        | evolution                                                         |          |           |
+----------------------+-------------------------------------------------------------------------+----------+-----------+
+------------------------+-------------------------------------------------------------------+----------+-----------+
| solve_reactions        | Switch for turning ON (1) or OFF (0) inter/intra-phase chemical   |   Int    | 0         |
|                        | reactions                                                         |          |           |
+------------------------+-------------------------------------------------------------------+----------+-----------+
| open_system_constraint | Switch for turning ON (1) or OFF (0) the open-system constraint.  |   Int    | 0         |
|                        | By default, the cold-flow constraint is used.                     |          |           |
+------------------------+-------------------------------------------------------------------+----------+-----------+


Species model settings
@@ -122,19 +131,32 @@ Enabling the species mass fraction solver and specifying species model options.
+----------------------+-------------------------------------------------------------------------+----------+-----------+


The following inputs must be preceded by the given to the species solver e.g., "species."
The following inputs must be preceded by the "species." prefix

+-------------------------------+----------------------------------------------------------------+----------+-----------+
+----------------------------------+-------------------------------------------------------+----------+-----------+
|                                  | Description                                           |   Type   | Default   |
+===============================+================================================================+==========+===========+
| diffusivity                   | Specify which diffusivity model to use for species [required]. | String   |  None     |
+==================================+=======================================================+==========+===========+
| [specie0].molecular_weight       | Value of species molecular weight. [required if       |  Real    |  0        |
|                                  | fluid.molecular_weight='mixture'].                    |          |           |
+----------------------------------+-------------------------------------------------------+----------+-----------+
| diffusivity                      | Specify which diffusivity model to use for species    | String   |  None     |
|                                  | [required].                                           |          |           |
|                                  | Available options include:                            |          |           |
|                                  |                                                       |          |           |
|                                  | * 'constant' for constant diffusivity model           |          |           |
+-------------------------------+----------------------------------------------------------------+----------+-----------+
| [specie0].diffusivity         | Value of constant species diffusivity. [required if            |  Real    |  None     |
+----------------------------------+-------------------------------------------------------+----------+-----------+
| [specie0].diffusivity.constant   | Value of constant species diffusivity. [required if   |  Real    |  None     |
|                                  | diffusivity_model='constant'].                        |          |           |
+-------------------------------+----------------------------------------------------------------+----------+-----------+
+----------------------------------+-------------------------------------------------------+----------+-----------+
| specific_heat                    | Specify which specific heat model to use for species  | String   |  None     |
|                                  | [required if fluid.molecular_weight='mixture'].       |          |           |
|                                  | Available options include:                            |          |           |
|                                  |                                                       |          |           |
|                                  | * 'constant' for constant specific heat model         |          |           |
+----------------------------------+-------------------------------------------------------+----------+-----------+
| [specie0].specific_heat.constant | Value of constant species diffusivity. [required if   |  Real    |  None     |
|                                  | diffusivity_model='constant'].                        |          |           |
+----------------------------------+-------------------------------------------------------+----------+-----------+

Below is an example for specifying species solver model options.

@@ -142,11 +164,21 @@ Below is an example for specifying species solver model options.

   species.solve = O2 H2O He

   species.O2.molecular_weight = 32.0
   species.H2O.molecular_weight = 18.01528
   species.He.molecular_weight = 4.0

   species.diffusivity = constant

   species.O2.diffusivity = 1.9e-5
   species.H2O.diffusivity = 2.4e-5
   species.He.diffusivity = 7.1e-5
   species.O2.diffusivity.constant = 1.9e-5
   species.H2O.diffusivity.constant = 2.4e-5
   species.He.diffusivity.constant = 7.1e-5

   species.specific_heat = constant

   species.O2.specific_heat.constant = 918.0
   species.H2O.specific_heat.constant = 4186.0
   species.He.specific_heat.constant = 1667.0


Fluid model settings
@@ -172,9 +204,18 @@ The following inputs must be preceded by the given to the fluid solver e.g., "fl
|                               |                                                                |          |           |
|                               | * 'constant' for constant density model                        |          |           |
+-------------------------------+----------------------------------------------------------------+----------+-----------+
| density.constant              | Value of constant fluid density [required if density_model=    |  Real    |  None     |
| density.constant              | Value of constant fluid density [required if density=          |  Real    |  None     |
|                               | 'constant'].                                                   |          |           |
+-------------------------------+----------------------------------------------------------------+----------+-----------+
| molecular_weight              | Specify which molecular weight model to use for fluid.         | String   | Constant  |
|                               | Available options include:                                     |          |           |
|                               |                                                                |          |           |
|                               | * 'constant' for constant molecular weight model               |          |           |
|                               | * 'mixture' for species-mixture molecular weight model         |          |           |
+-------------------------------+----------------------------------------------------------------+----------+-----------+
| molecular_weight.constant     | Value of constant fluid molecular weight [required if          |  Real    |    0      |
|                               | molecular_weight='constant'].                                  |          |           |
+-------------------------------+----------------------------------------------------------------+----------+-----------+
| viscosity                     | Specify which viscosity model to use for fluid [required].     | String   |  None     |
|                               | Available options include:                                     |          |           |
|                               |                                                                |          |           |
@@ -200,6 +241,8 @@ The following inputs must be preceded by the given to the fluid solver e.g., "fl
|                               | thermal_conductivity_model='constant'].                        |          |           |
+-------------------------------+----------------------------------------------------------------+----------+-----------+
| species                       | Specify which species can constitute the fluid phase           | String   |  None     |
|                               | [defined species must be a subset of the species.solve         |          |           |
|                               |  arguments]                                                    |          |           |
+-------------------------------+----------------------------------------------------------------+----------+-----------+

Below is an example for specifying fluid solver model options.
@@ -211,6 +254,8 @@ Below is an example for specifying fluid solver model options.
   myfluid.density = constant
   myfluid.density.constant = 1.0

   myfluid.molecular_weight = mixture

   myfluid.viscosity = constant
   myfluid.viscosity.constant = 1.8e-5

@@ -220,7 +265,94 @@ Below is an example for specifying fluid solver model options.
   myfluid.thermal_conductivity = constant
   myfluid.thermal_conductivity.constant = 0.024

   myfluid.species = O2 H2O He N2 CO
   myfluid.species = O2 He


Solids model settings
---------------------

Enabling the SOLIDS solver and specifying options common to both DEM and PIC
models.

+-------------------------+----------------------------------------------------------------------+----------+-----------+
|                         | Description                                                          |   Type   | Default   |
+=========================+======================================================================+==========+===========+
| solids.types            | Specified name(s) of the SOLIDS types or None to disable the SOLIDS  | String   |  None     |
|                         | solver. The user defined names are used to specify DEM and/or PIC    |          |           |
|                         | model inputs.                                                        |          |           |
+-------------------------+----------------------------------------------------------------------+----------+-----------+

The following inputs define the single solids properties.

+------------------------------------+--------------------------------------------------------+----------+-----------+
|                                    | Description                                            |   Type   | Default   |
+====================================+========================================================+==========+===========+
| [solid0].molecular_weight          | Specify which molecular weight model to use for solid. |  String  |  Constant |
|                                    | Available options include:                             |          |           |
|                                    |                                                        |          |           |
|                                    | * 'constant' for constant molecular weight model       |          |           |
+------------------------------------+--------------------------------------------------------+----------+-----------+
| [solid0].molecular_weight.constant | Value of constant solid molecular weight [required if  |  Real    |  0        |
|                                    | molecular_weight='constant'].                          |          |           |
+------------------------------------+--------------------------------------------------------+----------+-----------+
| [solid0].specific_heat             | Specify which specific heat model to use for solid.    |  String  |  None     |
|                                    | Available options include:                             |          |           |
|                                    |                                                        |          |           |
|                                    | * 'constant' for constant specific heat model          |          |           |
+------------------------------------+--------------------------------------------------------+----------+-----------+
| [solid0].specific_heat.constant    | Value of species molecular weight. [required if        |  Real    |  0        |
|                                    | fluid.specific_heat='constant'].                       |          |           |
+------------------------------------+--------------------------------------------------------+----------+-----------+
| [solid0].species                   | Specify which species can constitute the fluid phase   |  String  |  None     |
|                                    | [defined species must be a subset of the species.solve |          |           |
|                                    |  arguments].                                           |          |           |
+------------------------------------+--------------------------------------------------------+----------+-----------+

Below is an example for specifying the solids solver model options.

.. code-block:: none

   solids.types = mysolid

   mysolid.molecular_weight = constant
   mysolid.molecular_weight.constant = 18.01528

   mysolid.specific_heat = constant
   mysolid.specific_heat.constant = 918

   mysolid.species = H2O


Chemical Reactions model settings
---------------------------------

Enabling the Chemical Reactions solver and specifying model options.

+-------------------------+----------------------------------------------------------------------+----------+-----------+
|                         | Description                                                          |   Type   | Default   |
+=========================+======================================================================+==========+===========+
| chemistry.solve         | Specified name(s) of the chemical reactions types or None to disable | String   |  None     |
|                         | the reactions solver.                                                |          |           |
+-------------------------+----------------------------------------------------------------------+----------+-----------+

The following inputs must be preceded by the "chemistry." prefix

+------------------------+---------------------------------------------------------+----------+-----------+
|                        | Description                                             |   Type   | Default   |
+========================+=========================================================+==========+===========+
| [reaction0].reaction   | Chemical formula for the given reaction. The string     |  String  |  None     |
|                        | given as input must not contain white spaces and        |          |           |
|                        | the reaction direction has to be specified as '-->'     |          |           |
|                        | or '<--'. Chemical species phases must be defined as    |          |           |
|                        | '(g)' for the fluid phase or '(s)' for the solid phase. |          |           |
+------------------------+---------------------------------------------------------+----------+-----------+

.. code-block:: none

   chemistry.solve = myreaction0 myreaction1

   myreaction0.reaction = CH4(g)+2O2(g)-->CO2(g)+2H2O(g)
   myreaction1.reaction = C(s)+0.5O2(g)-->CO(g)


DEM model settings
@@ -348,6 +480,8 @@ For a fluid phase, the following inputs can be defined.
+---------------------+-----------------------------------------------------------------------+-------------+-----------+
| velocity            | Velocity components                                                   | Reals       | None      |
+---------------------+-----------------------------------------------------------------------+-------------+-----------+
| species.[species0]  | Species 'species0' mass fraction                                      | Reals       | None      |
+---------------------+-----------------------------------------------------------------------+-------------+-----------+


The name of the DEM phases to be defined in the IC region and the packing must be defined.
@@ -376,6 +510,8 @@ For each solid, the following inputs may be defined.
+---------------------+-----------------------------------------------------------------------+-------------+-----------+
| temperature         | Fluid temperature                                                     | Real        | None      |
+---------------------+-----------------------------------------------------------------------+-------------+-----------+
| species.[species0]  | Species 'species0' mass fraction                                      | Real        | None      |
+---------------------+-----------------------------------------------------------------------+-------------+-----------+
| velocity            | Velocity components                                                   | Reals       | None      |
+---------------------+-----------------------------------------------------------------------+-------------+-----------+
| diameter            | Method to specify particle diameter in the IC region. This is         | String      | None      |
@@ -423,11 +559,18 @@ Below is an example for specifying an initial condition for a fluid (fluid) and
   ic.bed.fluid.volfrac   =  0.725

   ic.bed.fluid.velocity  =  0.015  0.00  0.00
   ic.bed.fluid.temperature =  383.0
   ic.bed.fluid.species.H20 =  0.3
   ic.bed.fluid.species.He =  0.2
   ic.bed.fluid.species.O2 =  0.5

   ic.bed.solids  = solid0
   ic.bed.packing = pseudo_random

   ic.bed.solid0.volfrac  =  0.275
   ic.bed.solid0.temperature  =  400.0
   ic.bed.solid0.species.C  =  0.4
   ic.bed.solid0.species.H20  =  0.6

   ic.bed.solid0.velocity =  0.00  0.00  0.00

@@ -483,7 +626,7 @@ For a fluid phase, the following inputs can be defined.
+---------------------+-----------------------------------------------------------------------+-------------+-----------+
| delp                | Pressure drop (Pa)                                                    | Real        | 0.0       |
+---------------------+-----------------------------------------------------------------------+-------------+-----------+
| species.[specie0]   | Specie [specie0] mass fraction [required if advect_fluid_species=1    | Real        | None      |
| species.[species0]  | Species 'species0' mass fraction [required if advect_fluid_species=1  | Real        | None      |
|                     | and bc_region_type='mi' or 'pi'].                                     |             |           |
+---------------------+-----------------------------------------------------------------------+-------------+-----------+