Robustify post process

applications/compute_kla_uq.py

@@ -1,6 +1,8 @@
 import argparse
 import os
 
+import numpy as np
+
 from bird import BIRD_KLA_DATA_DIR
 from bird.postprocess.kla_utils import compute_kla, print_res_dict
 
@@ -55,10 +57,13 @@
 else:
     bootstrap = True
 
+data = np.loadtxt(args.data_file)
+data_t = data[:, args.time_index]
+data_c = data[:, args.conc_index]
+
 res_dict = compute_kla(
-    filename=args.data_file,
-    time_ind=args.time_index,
-    conc_ind=args.conc_index,
+    data_t,
+    data_c,
     bootstrap=bootstrap,
     max_chop=args.max_chop,
 )

bird/postprocess/computeQoI/compute_QOI.py

@@ -115,50 +115,47 @@ def get_var(case_folder, time_folder, cell_centers, nCells, val_dict, name):
             case_folder,
             time_folder,
             nCells,
-            spec_name="CO2",
+            species_name="CO2",
             field_dict=val_dict,
         )
     elif name.lower() == "co_liq":
         var, val_dict = compute_ave_y_liq(
             case_folder,
             time_folder,
             nCells,
-            spec_name="CO",
+            species_name="CO",
             field_dict=val_dict,
         )
     elif name.lower() == "h2_liq":
         var, val_dict = compute_ave_y_liq(
             case_folder,
             time_folder,
             nCells,
-            spec_name="H2",
+            species_name="H2",
             field_dict=val_dict,
         )
     elif name.lower() == "c_co2_liq":
         var, val_dict = compute_ave_conc_liq(
             case_folder,
             time_folder,
             nCells,
-            spec_name="CO2",
-            mol_weight=44.00995 * 1e-3,
+            species_name="CO2",
             field_dict=val_dict,
         )
     elif name.lower() == "c_co_liq":
         var, val_dict = compute_ave_conc_liq(
             case_folder,
             time_folder,
             nCells,
-            spec_name="CO",
-            mol_weight=28.01055 * 1e-3,
+            species_name="CO",
             field_dict=val_dict,
         )
     elif name.lower() == "c_h2_liq":
         var, val_dict = compute_ave_conc_liq(
             case_folder,
             time_folder,
             nCells,
-            spec_name="H2",
-            mol_weight=2.01594 * 1e-3,
+            species_name="H2",
             field_dict=val_dict,
         )
     else:

bird/postprocess/data_conditional_mean/constant/globalVars

@@ -10,6 +10,7 @@ He_CO2      0.64;
 Mw_CO2  0.044;//kg/mol
 Mw_CO   0.028;
 Mw_H2   0.002;
+Mw_H2O   0.018;
 //****Liquid properties**************
 CpMixLiq        4181;
 muMixLiq        0.001; // 1 cP  

bird/postprocess/data_conditional_mean/constant/phaseProperties

@@ -0,0 +1,303 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     | Website:  https://openfoam.org
+    \\  /    A nd           | Version:  9
+     \\/     M anipulation  |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    format      ascii;
+    class       dictionary;
+    object      phaseProperties;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#include "$FOAM_CASE/constant/globalVars"
+
+//type populationBalanceMultiphaseSystem;
+
+type interfaceCompositionPhaseChangePopulationBalanceMultiphaseSystem;
+
+phases (gas liquid);
+
+populationBalances (bubbles);
+
+gas
+{
+    type            multiComponentPhaseModel;//pureIsothermalPhaseModel;
+
+    diameterModel   velocityGroup;
+
+    velocityGroupCoeffs
+    {
+        populationBalance    bubbles;
+
+        shapeModel           spherical;
+
+        sizeGroups
+        (
+            f1 {dSph  1e-3; value 0.0;}
+            f2 {dSph  1.5e-3; value 0.0;}
+            f3 {dSph  2e-3; value 1.0;}
+            f4 {dSph  2.5e-3; value 0.0;}
+            f5 {dSph  3e-3; value 0.0;}
+            f6 {dSph  3.5e-3; value 0.0;}
+            f7 {dSph  4e-3; value 0.0;}
+            f8 {dSph  4.5e-3; value 0.0;}
+            f9 {dSph  5e-3; value 0.0;}
+            f10 {dSph  5.5e-3; value 0.0;}
+            f11 {dSph  6e-3; value 0.0;}
+            f12 {dSph  6.5e-3; value 0.0;}
+            f13 {dSph  7e-3; value 0.0;}
+            f14 {dSph  7.5e-3; value 0.0;}
+            f15 {dSph  8e-3; value 0.0;}
+            f16 {dSph  8.5e-3; value 0.0;}
+            f17 {dSph  9e-3; value 0.0;}
+            f18 {dSph  9.5e-3; value 0.0;}
+            f19 {dSph  10e-3; value 0.0;}
+            f20 {dSph  10.5e-3; value 0.0;}
+            f21 {dSph  11e-3; value 0.0;}
+        );
+    }
+
+    residualAlpha   1e-6;
+}
+
+liquid
+{
+    type            multiComponentPhaseModel;//pureIsothermalPhaseModel;
+
+    diameterModel   constant;
+
+    constantCoeffs
+    {
+        d               1e-4;
+    }
+    Sc   #codeStream 
+    { 
+        code 
+        #{ 
+            os  << ($LeLiqMix * $CpMixLiq * $muMixLiq / $kThermLiq); 
+        #}; 
+    }; 
+
+    residualAlpha   1e-6;
+}
+
+populationBalanceCoeffs
+{
+    bubbles
+    {
+        continuousPhase liquid;
+
+        coalescenceModels
+        (
+            LehrMilliesMewes{
+               uCrit 0.08;
+               alphaMax 0.6;
+            }
+        );
+
+        binaryBreakupModels
+        (
+        //    LehrMilliesMewes{}
+        );
+
+        breakupModels
+        (
+            Laakkonen{
+                daughterSizeDistributionModel Laakkonen;
+            }
+        );
+
+        driftModels
+        (
+            densityChange{}
+        );
+
+        nucleationModels
+        ();
+    }
+}
+
+blending
+{
+    default
+    {   
+        type            linear;
+        minFullyContinuousAlpha.gas 0.7;
+        minPartlyContinuousAlpha.gas 0.3;
+        minFullyContinuousAlpha.liquid 0.7;
+        minPartlyContinuousAlpha.liquid 0.3;
+    }
+    heatTransfer
+    {   
+        type            linear;
+        minFullyContinuousAlpha.gas 1;
+        minPartlyContinuousAlpha.gas 0;
+        minFullyContinuousAlpha.liquid 1;
+        minPartlyContinuousAlpha.liquid 0;
+    }
+    massTransfer
+    {
+        $heatTransfer;
+    }
+}
+
+surfaceTension
+(
+    (gas and liquid)
+    {
+        type            constant;
+        sigma           $sigmaLiq;
+    }
+);
+
+interfaceCompression
+();
+
+aspectRatio
+(
+    (gas in liquid)
+    {
+        type            Wellek;
+    }
+);
+
+drag
+(
+    (gas in liquid)
+    {
+        type            IshiiZuber;
+
+        residualRe      1e-3;
+        swarmCorrection
+        {
+            type        none;
+        }
+    }
+);
+
+virtualMass
+(
+    (gas in liquid)
+    {
+        type            constantCoefficient;
+        Cvm             0.5;
+    }
+);
+
+// heatTransfer
+// ();
+
+heatTransfer.gas
+(
+    (gas in liquid)
+    {
+        type spherical;
+        residualAlpha 1e-4;
+    }
+
+    (liquid in gas)
+    {
+        type RanzMarshall;
+        residualAlpha 1e-4;
+    }
+);
+
+heatTransfer.liquid
+(
+    (gas in liquid)
+    {
+        type RanzMarshall;
+        residualAlpha 1e-4;
+    }
+
+    (liquid in gas)
+    {
+        type spherical;
+        residualAlpha 1e-4;
+    }
+);
+
+interfaceComposition.gas
+();
+
+interfaceComposition.liquid
+(
+    (liquid and gas)
+    {
+        type Henry;
+        species ( CO2 CO H2);
+        k ( 6.4e-1 2.0e-2 1.8e-2);
+        Le $LeLiqMix;
+    }
+);
+
+diffusiveMassTransfer.gas
+();
+
+diffusiveMassTransfer.liquid
+(
+    (gas in liquid)
+    {
+        type Higbie;
+        Le $LeLiqMix;
+    }
+
+    (liquid in gas)
+    {
+        type spherical;
+        Le 1.0; //not used for spherical
+    }
+);
+
+phaseTransfer
+();
+
+lift
+(
+    (gas in liquid)
+    {
+        type            wallDamped;
+
+        wallDamping
+        {
+            type        cosine;
+            Cd          3.0;
+        }
+
+        lift
+        {
+            type        Tomiyama;
+
+            swarmCorrection
+            {
+                type    none;
+            }
+        }
+    }
+
+);
+
+wallLubrication
+(
+    (gas in liquid)
+    {
+        type            Antal;
+        Cw1             -0.01;
+        Cw2             0.05;
+    }
+);
+
+turbulentDispersion
+(
+    (gas in liquid)
+    {
+        type            Burns;
+        sigma           0.9;
+    }
+);
+
+// ************************************************************************* //