diff --git a/docs/source/inputs/InputsProblemDefinition.rst b/docs/source/inputs/InputsProblemDefinition.rst
index ef747a6072d6aa681fefbca394360a756ab0e8a4..bdcd8481793bae6d7f2ab6cd04cbd34738cd32e3 100644
--- a/docs/source/inputs/InputsProblemDefinition.rst
+++ b/docs/source/inputs/InputsProblemDefinition.rst
@@ -177,44 +177,72 @@ Below is an example for specifying species solver model options.
.. code-block:: none
- species.solve = O2 H2O He
-
- species.O2.molecular_weight = 32.0e-3
- species.H2O.molecular_weight = 18.01528e-3
- species.He.molecular_weight = 4.0e-3
+ species.solve = O2 CO CO2 Fe2O3 FeO
species.diffusivity = constant
species.diffusivity.constant = 1.9e-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
-
- species.O2.enthalpy_of_formation = 0
- species.H2O.enthalpy_of_formation = -15861265.26 # J/kg
- species.He.enthalpy_of_formation = 0
+ species.specific_heat = NASA7-poly
+
+ # Oxygen
+ species.O2.molecular_weight = 31.99880e-3
+ species.O2.specific_heat.NASA7.a0 = 3.78245636E+00 3.66096065E+00
+ species.O2.specific_heat.NASA7.a1 = -2.99673416E-03 6.56365811E-04
+ species.O2.specific_heat.NASA7.a2 = 9.84730201E-06 -1.41149627E-07
+ species.O2.specific_heat.NASA7.a3 = -9.68129509E-09 2.05797935E-11
+ species.O2.specific_heat.NASA7.a4 = 3.24372837E-12 -1.29913436E-15
+ species.O2.specific_heat.NASA7.a5 = -1.06394356E+03 -1.21597718E+03
+
+ # Carbon monoxide
+ species.CO.molecular_weight = 28.01040e-3
+ species.CO.specific_heat.NASA7.a0 = 3.57953350E+00 3.04848590E+00
+ species.CO.specific_heat.NASA7.a1 = -6.10353690E-04 1.35172810E-03
+ species.CO.specific_heat.NASA7.a2 = 1.01681430E-06 -4.85794050E-07
+ species.CO.specific_heat.NASA7.a3 = 9.07005860E-10 7.88536440E-11
+ species.CO.specific_heat.NASA7.a4 = -9.04424490E-13 -4.69807460E-15
+ species.CO.specific_heat.NASA7.a5 = -1.43440860E+04 -1.42661170E+04
+
+ # Carbon dioxide
+ species.CO2.molecular_weight = 44.00980e-3
+ species.CO2.specific_heat.NASA7.a0 = 2.35681300E+00 4.63651110E+00
+ species.CO2.specific_heat.NASA7.a1 = 8.98412990E-03 2.74145690E-03
+ species.CO2.specific_heat.NASA7.a2 = -7.12206320E-06 -9.95897590E-07
+ species.CO2.specific_heat.NASA7.a3 = 2.45730080E-09 1.60386660E-10
+ species.CO2.specific_heat.NASA7.a4 = -1.42885480E-13 -9.16198570E-15
+ species.CO2.specific_heat.NASA7.a5 = -4.83719710E+04 -4.90249040E+04
+
+ # Hematite
+ species.Fe2O3.molecular_weight = 159.68820e-3
+ species.Fe2O3.specific_heat.NASA7.a0 = 1.52218166E-01 2.09445369E+01
+ species.Fe2O3.specific_heat.NASA7.a1 = 6.70757040E-02 0.00000000E+00
+ species.Fe2O3.specific_heat.NASA7.a2 = -1.12860954E-04 0.00000000E+00
+ species.Fe2O3.specific_heat.NASA7.a3 = 9.93356662E-08 0.00000000E+00
+ species.Fe2O3.specific_heat.NASA7.a4 = -3.27580975E-11 0.00000000E+00
+ species.Fe2O3.specific_heat.NASA7.a5 = -1.01344092E+05 -1.07936580E+05
+
+ # Wustite
+ species.FeO.molecular_weight = 71.84440e-3
+ species.FeO.specific_heat.NASA7.a0 = 3.68765953E+00 1.81588527E+00
+ species.FeO.specific_heat.NASA7.a1 = 1.09133433E-02 1.70742829E-02
+ species.FeO.specific_heat.NASA7.a2 = -1.61179493E-05 -2.39919190E-05
+ species.FeO.specific_heat.NASA7.a3 = 1.06449256E-08 1.53690046E-08
+ species.FeO.specific_heat.NASA7.a4 = -2.39514915E-12 -3.53442390E-12
+ species.FeO.specific_heat.NASA7.a5 = -3.34867527E+04 -3.30239565E+04
Fluid model settings
--------------------
Enabling the fluid solver and specifying fluid model options.
-
-+----------------------+-------------------------------------------------------------------------+----------+-----------+
-| | Description | Type | Default |
-+======================+=========================================================================+==========+===========+
-| fluid.solve | Specified name of the fluid or None to disable the fluid solver. The | String | None |
-| | name assigned to the fluid solver is used to specify fluid inputs. | | |
-+----------------------+-------------------------------------------------------------------------+----------+-----------+
-
-
The following inputs must be preceded by the given to the fluid solver e.g., "fluid."
+------------------------------------------+----------------------------------------------------------+--------+----------+
-| | Description | Type | Default |
+| | Description | Type | Default |
+==========================================+==========================================================+========+==========+
+| solve | Specify the names of the fluids or None to disable the | String | None |
+| | fluid solver. The name assigned to the fluid solver is | | |
+| | used to specify fluids inputs. | | |
++------------------------------------------+----------------------------------------------------------+--------+----------+
| molecular_weight | Value of constant fluid molecular weight | Real | 0 |
+------------------------------------------+----------------------------------------------------------+--------+----------+
| viscosity | Specify which viscosity model to use for fluid | String | None |
@@ -254,13 +282,6 @@ The following inputs must be preceded by the given to the fluid solver e.g., "fl
| | [defined species must be a subset of the species.solve | | |
| | arguments] | | |
+------------------------------------------+----------------------------------------------------------+--------+----------+
-| species.[species0].specific_heat | Specify species0 specific heat if it is different than | Real | 0 |
-| | the value specified in the species model settings | | |
-+------------------------------------------+----------------------------------------------------------+--------+----------+
-| species.[species0].enthalpy_of_formation | Specify species0 enthalpy of formation if it is | Real | 0 |
-| | different than the value specified in the species | | |
-| | model settings | | |
-+------------------------------------------+----------------------------------------------------------+--------+----------+
| newton_solver.absolute_tol | Define absolute tolerance for Damped-Newton solver | Real | 1.e-8 |
+------------------------------------------+----------------------------------------------------------+--------+----------+
| newton_solver.relative_tol | Define relative tolerance for Damped-Newton solver | Real | 1.e-8 |
@@ -272,29 +293,19 @@ Below is an example for specifying fluid solver model options.
.. code-block:: none
- fluid.solve = myfluid
-
- myfluid.viscosity = constant
- myfluid.viscosity.constant = 1.8e-5
-
- myfluid.specific_heat = mixture
+ fluid.solve = my_fluid
- myfluid.thermal_conductivity = constant
- myfluid.thermal_conductivity.constant = 0.024
+ fluid.viscosity = constant
+ fluid.viscosity.constant = 1.8e-5
- myfluid.reference_temperature = 298.15
+ fluid.reference_temperature = 298.15
- myfluid.species = O2 He
+ fluid.thermal_conductivity = constant
+ fluid.thermal_conductivity.constant = 0.024
- # this is optional. it has to be specified in case it is different than
- # the value passed in the species section
- myfluid.species.O2.specific_heat = 918.0
- myfluid.species.He.specific_heat = 1667.0
+ fluid.specific_heat = mixture
- # this is optional. it has to be specified in case it is different than
- # the value passed in the species section
- myfluid.species.O2.enthalpy_of_formation = 0
- myfluid.species.He.enthalpy_of_formation = 0
+ fluid.species = O2 CO CO2
Solids model settings
@@ -310,16 +321,6 @@ models. The following inputs must be preceded by the "solids." root
| | the SOLIDS solver. The user defined names are used to | | |
| | specify DEM and/or PIC model inputs. | | |
+------------------------------------------+-------------------------------------------------------------+----------+----------+
-| newton_solver.absolute_tol | Define absolute tolerance for Damped-Newton solver | Real | 1.e-6 |
-+------------------------------------------+-------------------------------------------------------------+----------+----------+
-| newton_solver.relative_tol | Define relative tolerance for Damped-Newton solver | Real | 1.e-6 |
-+------------------------------------------+-------------------------------------------------------------+----------+----------+
-| newton_solver.max_iterations | Define max number of iterations for Damped-Newton solver | int | 100 |
-+------------------------------------------+-------------------------------------------------------------+----------+----------+
-| plot_regions | This input helps setting which regions to use for filtering | String | None |
-| | solids data by plotting only those particles that reside | | |
-| | in the specified regions | | |
-+------------------------------------------+-------------------------------------------------------------+----------+----------+
| molecular_weight | Value of constant solid molecular | Real | 0 |
| | weight | | |
+------------------------------------------+-------------------------------------------------------------+----------+----------+
@@ -342,32 +343,28 @@ models. The following inputs must be preceded by the "solids." root
| | be a subset of the species.solve | | |
| | arguments]. | | |
+------------------------------------------+-------------------------------------------------------------+----------+----------+
-| species.[species0].specific_heat | Specify species0 specific heat if it is | Real | 0 |
-| | different than the value specified in | | |
-| | the species model settings | | |
+| newton_solver.absolute_tol | Define absolute tolerance for Damped-Newton solver | Real | 1.e-6 |
+------------------------------------------+-------------------------------------------------------------+----------+----------+
-| species.[species0].enthalpy_of_formation | Specify species0 enthalpy of formation | Real | 0 |
-| | if it is different than the value | | |
-| | specified in the species model settings | | |
+| newton_solver.relative_tol | Define relative tolerance for Damped-Newton solver | Real | 1.e-6 |
++------------------------------------------+-------------------------------------------------------------+----------+----------+
+| newton_solver.max_iterations | Define max number of iterations for Damped-Newton solver | int | 100 |
++------------------------------------------+-------------------------------------------------------------+----------+----------+
+| plot_regions | This input helps setting which regions to use for filtering | String | None |
+| | solids data by plotting only those particles that reside | | |
+| | in the specified regions | | |
+------------------------------------------+-------------------------------------------------------------+----------+----------+
Below is an example for specifying the solids solver model options.
.. code-block:: none
- solids.types = mysolid
+ solids.types = my_solid0 my_solid1
solids.reference_temperature = 298.15
- solids.species = H2O
+ solids.specific_heat = mixture
- # this is optional. it has to be specified in case it is different than
- # the value passed in the species section
- mysolid.species.H20.specific_heat = 4186.0
-
- # this is optional. it has to be specified in case it is different than
- # the value passed in the species section
- mysolid.species.H2O.enthalpy_of_formation = -15861265.26
+ solids.species = Fe2O3 FeO
Chemical Reactions model settings
@@ -396,10 +393,10 @@ The following inputs must be preceded by the "chemistry." prefix
.. code-block:: none
- chemistry.solve = myreaction0 myreaction1
+ chemistry.solve = my_reaction0 my_reaction1
- myreaction0.reaction = CH4(g)+2O2(g)-->CO2(g)+2H2O(g)
- myreaction1.reaction = C(s)+0.5O2(g)-->CO(g)
+ my_reaction0.reaction = Fe2O3(s)+CO(g)-->2.FeO(s)+CO2(g)
+ my_reaction1.reaction = FeO(s)+0.25O2(g)-->0.5Fe2O3(s)
DEM model settings
@@ -533,23 +530,23 @@ For a fluid phase, the following inputs can be defined.
The name of the DEM phases to be defined in the IC region and the packing must be defined.
-+---------------------+----------------------------------------------------------------+-------------+-----------+
-| | Description | Type | Default |
-+=====================+================================================================+=============+===========+
-| ic.[region].solids | List of solids | Strings | None |
-+---------------------+----------------------------------------------------------------+-------------+-----------+
-| ic.[region].packing | Specifies how auto-generated particles are placed in the IC | String | None |
-| | region: | | |
-| | | | |
-| | * hcp -- hex-centered packing | | |
-| | * random -- random packing | | |
-| | * pseudo_random | | |
-| | * oneper -- one particle per cell | | |
-| | * eightper -- eight particles per cell | | |
-| | * n-cube -- n^3 particles per cell where n is an integer | | |
-| | | | |
-| | (NOTE: oneper is equivalent to 1-cube and eightper to 2-cube) | | |
-+---------------------+----------------------------------------------------------------+-------------+-----------+
++---------------------+------------------------------------------------------------------+-------------+-----------+
+| | Description | Type | Default |
++=====================+==================================================================+=============+===========+
+| ic.[region].solids | Solids type in this IC region (only one type per region allowed) | String | None |
++---------------------+------------------------------------------------------------------+-------------+-----------+
+| ic.[region].packing | Specifies how auto-generated particles are placed in the IC | String | None |
+| | region: | | |
+| | | | |
+| | * hcp -- hex-centered packing | | |
+| | * random -- random packing | | |
+| | * pseudo_random | | |
+| | * oneper -- one particle per cell | | |
+| | * eightper -- eight particles per cell | | |
+| | * n-cube -- n^3 particles per cell where n is an integer | | |
+| | | | |
+| | (NOTE: oneper is equivalent to 1-cube and eightper to 2-cube) | | |
++---------------------+------------------------------------------------------------------+-------------+-----------+
For each solid, the following inputs may be defined.
@@ -604,32 +601,55 @@ Below is an example for specifying an initial condition for a fluid (fluid) and
.. code-block:: none
- ic.regions = bed
+ ic.regions = bed0 bed1
+
+ ic.bed0.my_fluid.volfrac = 0.725
+ ic.bed0.my_fluid.density = 1.0
+ ic.bed0.my_fluid.velocity = 0.015 0.00 0.00
+ ic.bed0.my_fluid.temperature = 383.0
+ ic.bed0.my_fluid.species.CO = 0.3
+ ic.bed0.my_fluid.species.CO2 = 0.2
+ ic.bed0.my_fluid.species.O2 = 0.5
+
+ ic.bed0.solids = my_solid0
+ ic.bed0.packing = pseudo_random
+
+ ic.bed0.my_solid0.volfrac = 0.275
+ ic.bed0.my_solid0.temperature = 400.0
+ ic.bed0.my_solid0.species.Fe2O3 = 0.4
+ ic.bed0.my_solid0.species.FeO = 0.6
+
+ ic.bed0.my_solid0.velocity = 0.00 0.00 0.00
+
+ ic.bed0.my_solid0.diameter = constant
+ ic.bed0.my_solid0.diameter.constant = 100.0e-6
- ic.bed.fluid.volfrac = 0.725
- ic.bed.fluid.density = 1.0
- 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.bed0.my_solid0.density = constant
+ ic.bed0.my_solid0.density.constant = 1000.0
- ic.bed.solids = solid0
- ic.bed.packing = pseudo_random
+ ic.bed1.my_fluid.volfrac = 0.925
+ ic.bed1.my_fluid.density = 1.0
+ ic.bed1.my_fluid.velocity = 0.015 0.00 0.00
+ ic.bed1.my_fluid.temperature = 383.0
+ ic.bed1.my_fluid.species.CO = 0.5
+ ic.bed1.my_fluid.species.CO2 = 0.5
+ ic.bed1.my_fluid.species.O2 = 0.0
- 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.bed1.solids = my_solid1
+ ic.bed1.packing = pseudo_random
- ic.bed.solid0.velocity = 0.00 0.00 0.00
+ ic.bed1.my_solid1.volfrac = 0.075
+ ic.bed1.my_solid1.temperature = 450.0
+ ic.bed1.my_solid1.species.Fe2O3 = 0.0
+ ic.bed1.my_solid1.species.FeO = 1.0
- ic.bed.solid0.diameter = constant
- ic.bed.solid0.diameter.constant = 100.0e-6
+ ic.bed1.my_solid1.velocity = 0.10 0.00 0.00
- ic.bed.solid0.density = constant
- ic.bed.solid0.density.constant = 1000.0
+ ic.bed1.my_solid1.diameter = constant
+ ic.bed1.my_solid1.diameter.constant = 110.0e-6
+ ic.bed1.my_solid1.density = constant
+ ic.bed1.my_solid1.density.constant = 900.0
Boundary Conditions
@@ -692,14 +712,13 @@ Below is an example for specifying boundary conditions for a fluid `myfluid`.
bc.regions = inflow outflow
bc.inflow = mi
- bc.inflow.myfluid.volfrac = 1.0
- bc.inflow.myfluid.density = 1.0
- bc.inflow.myfluid.velocity = 0.015 0.0 0.0
- bc.inflow.myfluid.temperature = 300
- bc.inflow.myfluid.species.O2 = 0.0
- bc.inflow.myfluid.species.CO = 0.5
- bc.inflow.myfluid.species.H2O = 0.0
- bc.inflow.myfluid.species.He = 0.5
+ bc.inflow.my_fluid.volfrac = 1.0
+ bc.inflow.my_fluid.density = 1.0
+ bc.inflow.my_fluid.velocity = 0.015 0.0 0.0
+ bc.inflow.my_fluid.temperature = 300
+ bc.inflow.my_fluid.species.O2 = 0.0
+ bc.inflow.my_fluid.species.CO = 0.5
+ bc.inflow.my_fluid.species.CO2 = 0.5
bc.outflow = po
bc.outflow.myfluid.pressure = 0.0
@@ -718,13 +737,13 @@ by replacing:
.. code-block:: none
- bc.inflow.myfluid.velocity = 0.0 0.0 0.0 0.0
- bc.inflow.myfluid.velocity = 3.0 0.015 0.0 0.0
- bc.inflow.myfluid.temperature = 0.0 300
- bc.inflow.myfluid.temperature = 2.99 300
- bc.inflow.myfluid.temperature = 3.0 500
- bc.inflow.myfluid.temperature = 4.0 500
- bc.inflow.myfluid.temperature = 4.01 300
+ bc.inflow.my_fluid.velocity = 0.0 0.0 0.0 0.0
+ bc.inflow.my_fluid.velocity = 3.0 0.015 0.0 0.0
+ bc.inflow.my_fluid.temperature = 0.0 300
+ bc.inflow.my_fluid.temperature = 2.99 300
+ bc.inflow.my_fluid.temperature = 3.0 500
+ bc.inflow.my_fluid.temperature = 4.0 500
+ bc.inflow.my_fluid.temperature = 4.01 300
In the above example, the inflow velocity is accelerated from zero to its
final value over a period of three seconds. Linear interpolation is used in
@@ -803,8 +822,8 @@ Below is an example for specifying a normal inflow velocity magnitude for a regi
bc.eb-flow = eb
- bc.eb-flow.fluid.volfrac = 1.0
- bc.eb-flow.fluid.velocity = 0.1
+ bc.eb-flow.my_fluid.volfrac = 1.0
+ bc.eb-flow.my_fluid.velocity = 0.1
Below is an example where only specific cells are imposed a velocity in the x-direction.
@@ -817,5 +836,5 @@ Below is an example where only specific cells are imposed a velocity in the x-di
bc.eb-flow.eb.normal_tol = 3.0
bc.eb-flow.eb.normal = 0.9848 0.0000 0.1736 # 10 deg
- bc.eb-flow.fluid.volfrac = 1.0
- bc.eb-flow.fluid.velocity = 0.1 0.0 0.0
+ bc.eb-flow.my_fluid.volfrac = 1.0
+ bc.eb-flow.my_fluid.velocity = 0.1 0.0 0.0