Merge pull request #58 from NREL/revert-57-main

Revert "Update sampleDS"

OFsolvers/tutorial_cases/loop_reactor_pbe_dynmix_nonstat_headbranch/.vim/.netrwhist

@@ -0,0 +1,3 @@
+let g:netrw_dirhistmax  =10
+let g:netrw_dirhistcnt =1
+let g:netrw_dirhist_1='/home/openfoam/postProcessing/patchIntegrate(patch=inlet,field=alpha.gas)/0'

OFsolvers/tutorial_cases/loop_reactor_reacting/Allclean → OFsolvers/tutorial_cases/loop_reactor_pbe_dynmix_nonstat_headbranch/Allclean

@@ -12,4 +12,7 @@ cd ${0%/*} || exit 1    # Run from this directory
 rm -rf 0
 cleanCase
 
+#rm *.obj
+#rm *.stl
+
 #------------------------------------------------------------------------------

OFsolvers/tutorial_cases/loop_reactor_pbe_dynmix_nonstat_headbranch/computeQOI.sh

@@ -0,0 +1,13 @@
+if [ ! -f qoi.txt ]; then
+    # Reconstruct if needed
+    source /projects/gas2fuels/ofoam_cray_mpich/OpenFOAM-dev/etc/bashrc
+    reconstructPar -newTimes
+    module load anaconda3/2023
+    conda activate /projects/gas2fuels/conda_env/bird
+    python read_history.py -cr .. -cn local -df data
+    python get_qoi.py
+    conda deactivate
+else
+   echo "WARNING: QOI already computed"
+fi
+

OFsolvers/tutorial_cases/loop_reactor_reacting/constant/fvModels → OFsolvers/tutorial_cases/loop_reactor_pbe_dynmix_nonstat_headbranch/constant/fvModels

@@ -12,7 +12,7 @@ codedSource
 	type	coded;
 	selectionMode	all;
 	field	U.liquid;
-	//name	sourceTime;
+	name	sourceTime;
 
 	codeInclude
 	#{
@@ -36,30 +36,22 @@ codedSource
 		const volVectorField& UL =
 			mesh().lookupObject<volVectorField>("U.liquid");
 		double pi=3.141592654;
-		double source_pt_x;
-		double source_pt_y;
-		double source_pt_z;
-		double disk_rad;
-		double disk_area;
-		double power;
-		double smear_factor;
-		double startTime;
-		source_pt_x=13.807637692813548;
-		source_pt_y=1.3807637692813548;
-		source_pt_z=12.426873923532193;
-		disk_rad=0.9665346384969483;
-		disk_area=pi*disk_rad*disk_rad;
-		power=0;
-		smear_factor=3.0;
-		startTime = 1;
+		double source_pt_x=0.25;
+		double source_pt_y=0.025;
+		double source_pt_z=0.225;
+		double disk_rad=0.017499999999999998;
+		double disk_area=pi*disk_rad*disk_rad;
+		double power=2.5;
+		double smear_factor=3.0;
+		const scalar startTime = 1;
 		if (time.value() > startTime)
 		{
 			// Get V1
 			double source_sign_factor = 1.0;
 			double V1 = 0;
 			double V2 = 0;
 			double rhoV;
-			double dist_tol = disk_rad*3;
+			double dist_tol = disk_rad*5;
 
 			double dist_n;
 			double upV = 0;
@@ -134,5 +126,3 @@ codedSource
 		}
 	#};
 };
-
-

OFsolvers/tutorial_cases/loop_reactor_pbe_dynmix_nonstat_headbranch/constant/globalVars

@@ -0,0 +1,83 @@
+T0	300; //initial T(K) which stays constant
+VVM	1.6;
+//****water Liquid properties**************
+CpMixLiq        4181;
+muMixLiq #calc "2.414e-5 * pow(10,247.8/($T0 - 140.0))"; //viscosity (Pa.s) of water as a function of T(K)  
+kThermLiq       0.62; // W/m-K
+rho0MixLiq      1000; // kg/m^3
+sigmaLiq        0.07; //surface tension N/m
+//Wilke-Chang params for diffusion coefficient of a given solute in water (solvent)
+WC_psi          2.6;
+WC_M            18; // kg/kmol
+WC_V_O2         25.6e-3; // m3/kmol molar volume at normal boiling temperature (Treybal 1968) 
+WC_V_H2         14.3e-3; 
+WC_V_CO2        34e-3;
+WC_V_CO         30.7e-3;
+WC_V_N2		31.2e-3;
+WC_V_CH4        35e-3; // V_b[cm3/mol]=0.285*V_critical^1.048 (Tyn and Calus; ESTIMATING LIQUID MOLAL VOLUME; Processing, Volume 21, Issue 4, Pages 16 - 17)
+//****** diffusion coeff ***********
+D_H2 #calc "1.173e-16 * pow($WC_psi * $WC_M,0.5) * $T0 / $muMixLiq / pow($WC_V_H2,0.6)"; 
+D_CO2 #calc "1.173e-16 * pow($WC_psi * $WC_M,0.5) * $T0 / $muMixLiq / pow($WC_V_CO2,0.6)"; 
+D_CO #calc "1.173e-16 * pow($WC_psi * $WC_M,0.5) * $T0 / $muMixLiq / pow($WC_V_CO,0.6)";
+D_CH4 #calc "1.173e-16 * pow($WC_psi * $WC_M,0.5) * $T0 / $muMixLiq / pow($WC_V_CH4,0.6)";
+D_N2 #calc "1.173e-16 * pow($WC_psi * $WC_M,0.5) * $T0 / $muMixLiq / pow($WC_V_N2,0.6)";
+//****** Henry coeff ***************
+H_O2_298 0.032;
+DH_O2   1700;
+H_CO2_298 0.83;
+DH_CO2  2400;
+H_CO_298 0.023;
+DH_CO  1300;
+H_H2_298 0.019;
+DH_H2   500;
+H_CH4_298 0.032;
+DH_CH4   1900;
+H_N2_298 0.015;
+DH_N2   1300;
+He_H2  #calc "$H_H2_298 * exp($DH_H2 *(1. / $T0 - 1./298.15))";
+He_CO  #calc "$H_CO_298 * exp($DH_CO *(1. / $T0 - 1./298.15))";
+He_CO2 #calc "$H_CO2_298 * exp($DH_CO2 *(1. / $T0 - 1./298.15))";
+He_CH4 #calc "$H_CH4_298 * exp($DH_CH4 *(1. / $T0 - 1./298.15))";
+He_N2 #calc "$H_N2_298 * exp($DH_N2 *(1. / $T0 - 1./298.15))";
+//*******inlet gas frac*************
+f_H2 0.1;
+f_CO2 0.9;
+f_N2 0.0;
+//*******inlet gas frac*************
+inletA	0.0039;
+liqVol	0.003625;
+alphaGas 1;
+alphaLiq 0;
+uGasPhase #calc "$liqVol * $VVM / (60 * $inletA * $alphaGas)";
+//*********************************
+LeLiqH2 #calc "$kThermLiq / $rho0MixLiq / $D_H2 / $CpMixLiq";
+LeLiqCO #calc "$kThermLiq / $rho0MixLiq / $D_CO / $CpMixLiq";
+LeLiqCO2 #calc "$kThermLiq / $rho0MixLiq / $D_CO2 / $CpMixLiq"; // = 74
+LeLiqCH4 #calc "$kThermLiq / $rho0MixLiq / $D_CH4 / $CpMixLiq";
+LeLiqN2 #calc "$kThermLiq / $rho0MixLiq / $D_N2 / $CpMixLiq";
+LeLiqMix #calc "$f_CO2*$LeLiqCO2+$f_H2*$LeLiqH2";
+PrMixLiq #calc "$CpMixLiq * $muMixLiq / $kThermLiq";
+//*********************************
+kH2 #calc "$D_H2*$rho0MixLiq*$CpMixLiq*$LeLiqMix";
+PrH2 #calc "$muMixLiq*$CpMixLiq / $kH2";
+
+kCO #calc "$D_CO*$rho0MixLiq*$CpMixLiq*$LeLiqMix";
+PrCO #calc "$muMixLiq*$CpMixLiq / $kCO";
+
+kCO2 #calc "$D_CO2*$rho0MixLiq*$CpMixLiq*$LeLiqMix";
+PrCO2 #calc "$muMixLiq*$CpMixLiq / $kCO2";
+
+kCH4 #calc "$D_CH4*$rho0MixLiq*$CpMixLiq*$LeLiqMix";
+PrCH4 #calc "$muMixLiq*$CpMixLiq / $kCH4";
+
+kN2 #calc "$D_N2*$rho0MixLiq*$CpMixLiq*$LeLiqMix";
+PrN2 #calc "$muMixLiq*$CpMixLiq / $kN2";
+//*********************************
+l_scale 0.5;
+intensity 0.05;
+k_inlet_gas #calc "1.5 * Foam::pow(($uGasPhase), 2) * Foam::pow($intensity, 2)";
+k_inlet_liq #calc "1.5 * Foam::pow(($uGasPhase), 2) * Foam::pow($intensity, 2)";
+eps_inlet_gas #calc "pow(0.09,0.75) * Foam::pow($k_inlet_gas, 1.5) / ($l_scale * 0.07)";
+eps_inlet_liq #calc "pow(0.09,0.75) * Foam::pow($k_inlet_liq, 1.5) / ($l_scale * 0.07)";
+omega_inlet_gas #calc "pow(0.09,-0.25) * pow($k_inlet_gas,0.5) / ($l_scale * 0.07)";
+omega_inlet_liq #calc "pow(0.09,-0.25) * pow($k_inlet_liq,0.5) / ($l_scale * 0.07)";

OFsolvers/tutorial_cases/loop_reactor_reacting/constant/globalVars_temp → OFsolvers/tutorial_cases/loop_reactor_pbe_dynmix_nonstat_headbranch/constant/globalVars_temp

@@ -1,5 +1,5 @@
 T0	300; //initial T(K) which stays constant
-VVM	0.4;
+VVM	0.2;
 //****water Liquid properties**************
 CpMixLiq        4181;
 muMixLiq #calc "2.414e-5 * pow(10,247.8/($T0 - 140.0))"; //viscosity (Pa.s) of water as a function of T(K)  
@@ -42,7 +42,6 @@ He_N2 #calc "$H_N2_298 * exp($DH_N2 *(1. / $T0 - 1./298.15))";
 //*******inlet gas frac*************
 f_H2 0.1;
 f_CO2 0.9;
-f_CH4 0.0;
 f_N2 0.0;
 //*******inlet gas frac*************
 inletA ;

OFsolvers/tutorial_cases/loop_reactor_reacting/constant/phaseProperties → OFsolvers/tutorial_cases/loop_reactor_pbe_dynmix_nonstat_headbranch/constant/phaseProperties

@@ -15,34 +15,62 @@ FoamFile
 
 #include "$FOAM_CASE/constant/globalVars"
 
-type interfaceCompositionPhaseChangeMultiphaseSystem;
+type interfaceCompositionPhaseChangePopulationBalanceMultiphaseSystem;
 
 phases (gas liquid);
 
+populationBalances (bubbles);
 
 gas
 {
     type            multiComponentPhaseModel;//pureIsothermalPhaseModel;
+
+    diameterModel   velocityGroup;
 
-    diameterModel   constant;
-
-    constantCoeffs
+    velocityGroupCoeffs
     {
-        d       3e-3;
+        populationBalance    bubbles;
+
+        shapeModel           spherical;
+
+        sizeGroups
+        (
+            f1 {dSph  1.4e-3; value 0.0;}
+            f2 {dSph  1.8e-3; value 0.0;}
+            f3 {dSph  2.2e-3; value 0.0;}
+            f4 {dSph  2.6e-3; value 0.0;}
+            f5 {dSph  3e-3; value 1.0;}
+            f6 {dSph  3.4e-3; value 0.0;}
+            f7 {dSph  3.8e-3; value 0.0;}
+            f8 {dSph  4.2e-3; value 0.0;}
+            f9 {dSph  4.6e-3; value 0.0;}
+            f10 {dSph 5.0e-3; value 0.0;}
+        );
     }
+
     residualAlpha   1e-6;
+
     Sc              0.7;
 }
 
-
 liquid
 {
-    type            reactingPhaseModel;
+    type            multiComponentPhaseModel;//pureIsothermalPhaseModel;
+
     diameterModel   constant;
+
     constantCoeffs
     {
         d               1e-4;
     }
+    Sc   #codeStream 
+    { 
+        code 
+        #{ 
+            os  << ($LeLiqMix * $CpMixLiq * $muMixLiq / $kThermLiq); 
+        #}; 
+    }; 
+
     residualAlpha   1e-6;
 }
 
@@ -79,16 +107,7 @@ populationBalanceCoeffs
         );
 
         nucleationModels
-        (
-            reactionDriven
-            {
-                nucleationDiameter  3.0e-3;
-                velocityGroup       gas;
-                reactingPhase       liquid;
-                dmdtf               phaseTransfer:dmidtf;
-                specie              CH4;
-            }
-        );
+        ();
     }
 }
 
@@ -141,8 +160,8 @@ drag
 (
     (gas in liquid)
     {
-        //type           Grace; // Need to install the model available at https://github.com/NREL/BioReactorDesign
-        type           IshiiZuber;
+        type           Grace; // Need to install the model available at https://github.com/NREL/BioReactorDesign
+        //type           IshiiZuber;
         residualRe 1e-3;
         swarmCorrection
         {
@@ -201,8 +220,8 @@ interfaceComposition.liquid
     (liquid and gas)
     {
         type Henry;
-        species ( CO2 H2 CH4 );
-        k ( $He_CO2 $He_H2 $He_CH4 );
+        species ( CO2 H2 );
+        k ( $He_CO2 $He_H2 );
         Le $LeLiqMix;
     }
 );
@@ -214,8 +233,8 @@ diffusiveMassTransfer.liquid
 (
     (gas in liquid)
     {
-        //type Higbie; // Need to install the model available at https://github.com/NREL/BioReactorDesign
-        type Frossling;
+        type Higbie; // Need to install the model available at https://github.com/NREL/BioReactorDesign
+        //type Frossling;
         Le $LeLiqMix;
     }
 
@@ -227,15 +246,7 @@ diffusiveMassTransfer.liquid
 );
 
 phaseTransfer
-(
-    (gas in liquid)
-    {
-        type reactionDriven;
-        reactingPhase liquid;
-        targetPhase gas;
-        species (CH4);
-    }
-);
+();
 
 lift
 (