Fix kla calc

bird/postprocess/post_quantities.py

@@ -1111,8 +1111,8 @@ def compute_instantaneous_kla(
     cstar_spec = {}
     for species_name in species_names:
         kla_spec[species_name] = np.sum(
-            cell_volume * alpha_liq * kla_spec_field[species_name]
-        ) / np.sum(cell_volume * alpha_liq)
+            cell_volume * kla_spec_field[species_name]
+        ) / np.sum(cell_volume)
         cstar_spec[species_name] = np.sum(
             cell_volume * alpha_liq * cstar_spec_field[species_name]
         ) / np.sum(cell_volume * alpha_liq)

docs/source/python_interface_tut.rst

@@ -14,7 +14,7 @@ The tutorial assumes you have created and activated the ``bird`` environment and
 
 The case and the data correspond to a coflowing bubble column.
 
-This tutorial is code-along, meaning to that you can execute the commands listed in the code-blocks. You can also execute the entirety of the tutorial in ``$DCM_CASE/python_interface_tut.py``
+This tutorial is code-along, meaning to that you can execute the commands listed in the code-blocks. You can also execute the entirety of the tutorial by doing ``python ${BIRD_HOME}/../tutorial_cases/postprocess/python_interface_tut.py``
 
 Reading fields
 ------------
@@ -103,6 +103,7 @@ A typical example is that one would want to compute at time 80
 2. superficial velocity (``sup_vel``)
 3. reactor volume averaged mass fraction of CO2 in the liquid phase (``y_ave_co2``)
 4. reactor volume averaged concentration of CO2 in the liquid phase (``c_ave_co2``)
+4. reactor volume averaged kLa for CO2 and saturation concentration for CO2 (``kla`` and ``cstar``)
 5. Reactor averaged bubble diameter (``diam``)
 
 Several of these quantities, will require reading and processing the same fields. For example, both ``y_ave_co2`` and ``c_ave_co2`` require to read ``CO2.liquid``. To avoid re-reading the same fields, we store the fields in ``field_dict`` that allows to reuse fields when possible.
@@ -143,7 +144,16 @@ Several of these quantities, will require reading and processing the same fields
    )
    print("fields stored = ", list(field_dict.keys()))
    print(f"Reactor averaged [CO2] = {c_ave_co2:.4g} mol/m3")
-
+
+   kla, cstar, field_dict = compute_instantaneous_kla(
+       species_names=["CO2"],
+       field_dict=field_dict,
+       **kwargs,
+   )
+   print("fields stored = ", list(field_dict.keys()))
+   print(f"Reactor averaged kLa = {kla['CO2']:.4g} h-1")
+   print(f"Reactor averaged cstar_co2 = {cstar['CO2']:.4g} mol/m3")   
+
    # Compute reactor-averaged bubble diameter
    diam, field_dict = compute_ave_bubble_diam(
        field_dict=field_dict, **kwargs
@@ -166,7 +176,10 @@ This should generate the following
    Reactor averaged YCO2 = 0.0002948
    fields stored =  ['cell_centers', 'alpha.liquid', 'ind_liq', 'V', 'alpha.gas', 'U.gas', 'ind_height_4.6', 'CO2.liquid', 'rho_liq']
    Reactor averaged [CO2] = 6.698 mol/m3
-   fields stored =  ['cell_centers', 'alpha.liquid', 'ind_liq', 'V', 'alpha.gas', 'U.gas', 'ind_height_4.6', 'CO2.liquid', 'rho_liq', 'd.gas']
+   fields stored =  ['cell_centers', 'alpha.liquid', 'ind_liq', 'V', 'alpha.gas', 'U.gas', 'ind_location_4.6', 'CO2.liquid', 'rho_liq', 'thermo:rho.liquid', 'thermo:rho.gas', 'U.liquid', 'd.gas', 'thermo:mu.liquid', 'CO2.gas']
+   Reactor averaged kLa = 258.4 h-1
+   Reactor averaged cstar_co2 = 6.878 mol/m3
+   fields stored =  ['cell_centers', 'alpha.liquid', 'ind_liq', 'V', 'alpha.gas', 'U.gas', 'ind_location_4.6', 'CO2.liquid', 'rho_liq', 'thermo:rho.liquid', 'thermo:rho.gas', 'U.liquid', 'd.gas', 'thermo:mu.liquid', 'CO2.gas']
    Reactor averaged bubble diameter = 0.008497 m
 
 

experimental_cases/disengagement/bubble_column_pbe_20L/0.orig/T.gas

@@ -15,7 +15,9 @@ FoamFile
 
 dimensions      [0 0 0 1 0 0 0];
 
-internalField   uniform 300;
+#include "${FOAM_CASE}/constant/globalVars"
+
+internalField   uniform $T0;
 
 boundaryField
 {

experimental_cases/disengagement/bubble_column_pbe_20L/0.orig/T.liquid

@@ -15,7 +15,9 @@ FoamFile
 
 dimensions      [0 0 0 1 0 0 0];
 
-internalField   uniform 300;
+#include "${FOAM_CASE}/constant/globalVars"
+
+internalField   uniform $T0;
 
 boundaryField
 {

tutorial_cases/bubble_column_20L/0.orig/T.gas

@@ -15,7 +15,9 @@ FoamFile
 
 dimensions      [0 0 0 1 0 0 0];
 
-internalField   uniform 300;
+#include "${FOAM_CASE}/constant/globalVars"
+
+internalField   uniform $T0;
 
 boundaryField
 {

tutorial_cases/bubble_column_20L/0.orig/T.liquid

@@ -15,7 +15,9 @@ FoamFile
 
 dimensions      [0 0 0 1 0 0 0];
 
-internalField   uniform 300;
+#include "${FOAM_CASE}/constant/globalVars"
+
+internalField   uniform $T0;
 
 boundaryField
 {

tutorial_cases/loop_reactor_mixing/0.orig/T.gas

@@ -15,7 +15,9 @@ FoamFile
 
 dimensions      [0 0 0 1 0 0 0];
 
-internalField   uniform 300;
+#include "${FOAM_CASE}/constant/globalVars"
+
+internalField   uniform $T0;
 
 boundaryField
 {

tutorial_cases/loop_reactor_mixing/0.orig/T.liquid

@@ -15,7 +15,9 @@ FoamFile
 
 dimensions      [0 0 0 1 0 0 0];
 
-internalField   uniform 300;
+#include "${FOAM_CASE}/constant/globalVars"
+
+internalField   uniform $T0;
 
 boundaryField
 {

tutorial_cases/loop_reactor_reacting/0.orig/T.gas

@@ -15,7 +15,9 @@ FoamFile
 
 dimensions      [0 0 0 1 0 0 0];
 
-internalField   uniform 300;
+#include "${FOAM_CASE}/constant/globalVars"
+
+internalField   uniform $T0;
 
 boundaryField
 {

tutorial_cases/loop_reactor_reacting/0.orig/T.liquid

@@ -15,7 +15,9 @@ FoamFile
 
 dimensions      [0 0 0 1 0 0 0];
 
-internalField   uniform 300;
+#include "${FOAM_CASE}/constant/globalVars"
+
+internalField   uniform $T0;
 
 boundaryField
 {

bird/postprocess/data_conditional_mean/python_interface_tut.py → tutorial_cases/postprocess/python_interface_tut.py

@@ -6,6 +6,11 @@
 
 case_folder = os.path.join(
     Path(__file__).parent,
+    "..",
+    "..",
+    "bird",
+    "postprocess",
+    "data_conditional_mean",
 )
 
 # Read cell centers
@@ -70,6 +75,14 @@
 )
 print("fields stored = ", list(field_dict.keys()))
 print(f"Reactor averaged [CO2] = {c_ave_co2:.4g} mol/m3")
+kla, cstar, field_dict = compute_instantaneous_kla(
+    species_names=["CO2"],
+    field_dict=field_dict,
+    **kwargs,
+)
+print("fields stored = ", list(field_dict.keys()))
+print(f"Reactor averaged kLa = {kla['CO2']:.4g} h-1")
+print(f"Reactor averaged cstar_co2 = {cstar['CO2']:.4g} mol/m3")
 diam, field_dict = compute_ave_bubble_diam(field_dict=field_dict, **kwargs)
 print("fields stored = ", list(field_dict.keys()))
 print(f"Reactor averaged bubble diameter = {diam:.4g} m")