Flexvar

README.md

@@ -51,7 +51,10 @@ To cite BiRD, please use these articles on [CO2 interphase mass transfer](https:
     title={Bayesian calibration of bubble size dynamics applied to \ce{CO2} gas fermenters},
     author={Hassanaly, Malik and Parra-Alvarez, John M. and Rahimi, Mohammad J., Municchi, Federico and Sitaraman, Hariswaran},
     journal={Chemical Engineering Research and Design},
+    volume={215},
+    pages={312--328},
     year={2025},
+    publisher={Elsevier}
   }
 
 @article{rahimi2018computational,

bird/__init__.py

@@ -8,6 +8,7 @@
 BIRD_MESH_DIR = os.path.join(BIRD_DIR, "meshing")
 BIRD_POST_DIR = os.path.join(BIRD_DIR, "postprocess")
 BIRD_PRE_DIR = os.path.join(BIRD_DIR, "preprocess")
+BIRD_CONST_DIR = os.path.join(BIRD_DIR, "constants")
 BIRD_BLOCK_CYL_MESH_TEMP_DIR = os.path.join(
     BIRD_MESH_DIR, "block_cyl_mesh_templates"
 )

bird/constants/ch4.yaml

@@ -0,0 +1,33 @@
+name: CH4
+
+specie:
+    molWeight: 16.04303
+    elements:
+        C: 1
+        H: 4 
+
+liquid:
+    LeLiq: '#calc "$kThermLiq / $rho0MixLiq / $D_CH4 / $CpMixLiq"'
+    thermodynamics:
+        Hf: -1.5879e+07
+
+gas:
+    in-H2O:
+        WC_V: "35e-3" # m3/kmol molar volume at normal boiling temperature (Treybal 1968)
+        D: '#calc "1.173e-16 * pow($WC_psi * $WC_M,0.5) * $T0 / $muMixLiq / pow($WC_V_CH4,0.6)' 
+    H_298: "0.032"
+    DH: "1900"
+    He: '#calc "$H_CH4_298 * exp($DH_CH4 *(1. / $T0 - 1./298.15))"'
+    k: '#calc "$D_CH4*$rho0MixLiq*$CpMixLiq*$LeLiqMix"'
+    Pr: '#calc "$muMixLiq*$CpMixLiq / $kCH4"'
+
+    thermodynamics:
+        Tlow: 200
+        Thigh: 3500
+        Tcommon: 1000
+        highCpCoeffs: 0.074851495 0.0133909467 -5.73285809e-06 1.22292535e-09 -1.0181523e-13 -9468.34459 18.437318
+        lowCpCoeffs: 5.14987613 -0.0136709788 4.91800599e-05 -4.84743026e-08 1.66693956e-11 -10246.6476 -4.64130376
+    transport:
+        As: 1.512e-06
+        Ts: 120
+

bird/constants/co.yaml

@@ -0,0 +1,34 @@
+name: CO
+
+specie:
+    molWeight: 28.01055
+    elements:
+        C: 1
+        O: 1
+
+liquid:
+    LeLiq: '#calc "$kThermLiq / $rho0MixLiq / $D_CO / $CpMixLiq"'
+    thermodynamics:
+        Hf: -1.5879e+07
+
+gas:
+    in-H2O:
+        WC_V: "30.7e-3" # m3/kmol molar volume at normal boiling temperature (Treybal 1968)
+        D: '#calc "1.173e-16 * pow($WC_psi * $WC_M,0.5) * $T0 / $muMixLiq / pow($WC_V_CO,0.6)' 
+    H_298: "0.023"
+    DH: "1300"
+    He: '#calc "$H_CO_298 * exp($DH_CO *(1. / $T0 - 1./298.15))"'
+    k: '#calc "$D_CO*$rho0MixLiq*$CpMixLiq*$LeLiqMix"'
+    Pr: '#calc "$muMixLiq*$CpMixLiq / $kCO"'
+
+    thermodynamics:
+        Tlow: 200
+        Thigh: 3500
+        Tcommon: 1000
+        highCpCoeffs: 2.71518561 0.00206252743 -9.98825771e-07 2.30053008e-10 -2.03647716e-14 -14151.8724 7.81868772
+        lowCpCoeffs: 3.57953347 -0.00061035368 1.01681433e-06 9.07005884e-10 -9.04424499e-13 -14344.086 3.50840928
+    transport:
+        As:  1.512e-06
+        Ts: 120
+
+

bird/constants/co2.yaml

@@ -0,0 +1,34 @@
+name: CO2
+
+specie:
+    molWeight: 44.00995
+    elements:
+        C: 1
+        O: 2 
+
+liquid:
+    LeLiq: '#calc "$kThermLiq / $rho0MixLiq / $D_CO2 / $CpMixLiq"'
+    thermodynamics:
+        Hf: -1.5879e+07
+
+gas:
+    in-H2O:
+        WC_V: "34e-3" # m3/kmol molar volume at normal boiling temperature (Treybal 1968)
+        D: '#calc "1.173e-16 * pow($WC_psi * $WC_M,0.5) * $T0 / $muMixLiq / pow($WC_V_CO2,0.6)' 
+    H_298: "0.83"
+    DH: "2400"
+    He: '#calc "$H_CO2_298 * exp($DH_CO2 *(1. / $T0 - 1./298.15))"'
+    k: '#calc "$D_CO2*$rho0MixLiq*$CpMixLiq*$LeLiqMix"'
+    Pr: '#calc "$muMixLiq*$CpMixLiq / $kCO2"'
+
+    thermodynamics:
+        Tlow: 200
+        Thigh: 3500
+        Tcommon: 1000
+        highCpCoeffs: 3.85746029 0.00441437026 -2.21481404e-06 5.23490188e-10 -4.72084164e-14 -48759.166 2.27163806
+        lowCpCoeffs: 2.35677352 0.00898459677 -7.12356269e-06 2.45919022e-09 -1.43699548e-13 -48371.9697 9.90105222
+    transport:
+        As: 1.652e-06
+        Ts: 273
+
+

bird/constants/h2.yaml

@@ -0,0 +1,32 @@
+name: H2
+
+specie:
+    molWeight: 2.01594
+    elements:
+        H: 2
+
+liquid:
+    LeLiq: '#calc "$kThermLiq / $rho0MixLiq / $D_H2 / $CpMixLiq"'
+    thermodynamics:
+        Hf: -1.5879e+07
+
+gas:
+    in-H2O:
+        WC_V: "14.3e-3" # m3/kmol molar volume at normal boiling temperature (Treybal 1968)
+        D: '#calc "1.173e-16 * pow($WC_psi * $WC_M,0.5) * $T0 / $muMixLiq / pow($WC_V_H2,0.6)' 
+    H_298: "0.019"
+    DH: "500"
+    He: '#calc "$H_H2_298 * exp($DH_H2 *(1. / $T0 - 1./298.15))"'
+    k: '#calc "$D_H2*$rho0MixLiq*$CpMixLiq*$LeLiqMix"'
+    Pr: '#calc "$muMixLiq*$CpMixLiq / $kH2"'
+
+    thermodynamics:
+        Tlow: 200
+        Thigh: 3500
+        Tcommon: 1000
+        highCpCoeffs: 3.3372792 -4.94024731e-05 4.99456778e-07 -1.79566394e-10 2.00255376e-14 -950.158922 -3.20502331
+        lowCpCoeffs: 2.34433112 0.00798052075 -1.9478151e-05 2.01572094e-08 -7.37611761e-12 -917.935173 0.683010238
+    transport:
+        As: 6.362e-07
+        Ts: 72
+

bird/constants/h2o.yaml

@@ -0,0 +1,30 @@
+name: H2O
+
+specie:
+     molWeight: 18.01534
+     elements:
+         H: 2
+         O: 1
+
+liquid:
+    CpMixLiq: "4181"
+    muMixLiq: '#calc "2.414e-5 * pow(10,247.8/($T0 - 140.0))"' # Viscosity (Pa.s)
+    kThermLiq: "0.62" # thermal conductivity (W/mK)
+    rho0MixLiq: "1000" # density (kg/m3)
+    sigmaLiq: "0.07" # surface tension (N/m)
+    WC_psi: "2.6"
+    thermodynamics:
+         Hf:  -1.5879e+07
+
+
+gas:
+    thermodynamics:
+        Tlow: 200
+        Thigh: 3500
+        Tcommon: 1000
+        highCpCoeffs: 3.03399249 0.00217691804 -1.64072518e-07 -9.7041987e-11 1.68200992e-14 -30004.2971 4.9667701
+        lowCpCoeffs: 4.19864056 -0.0020364341 6.52040211e-06 -5.48797062e-09 1.77197817e-12 -30293.7267 -0.849032208 
+        transport:
+            As: 1.456e-06
+            Ts: 273
+

bird/constants/n2.yaml

@@ -0,0 +1,28 @@
+name: N2
+
+specie:
+    molWeight: 28.0134
+    elements:
+        N: 2 
+
+liquid:
+    LeLiq: '#calc "$kThermLiq / $rho0MixLiq / $D_N2 / $CpMixLiq"'
+
+gas:
+    in-H2O:
+        WC_V: "31.2e-3" # m3/kmol molar volume at normal boiling temperature (Treybal 1968)
+        D: '#calc "1.173e-16 * pow($WC_psi * $WC_M,0.5) * $T0 / $muMixLiq / pow($WC_V_N2,0.6)' 
+    H_298: "0.015"
+    DH: "1300"
+    He: '#calc "$H_N2_298 * exp($DH_N2 *(1. / $T0 - 1./298.15))"'
+    k: '#calc "$D_N2*$rho0MixLiq*$CpMixLiq*$LeLiqMix"'
+    Pr: '#calc "$muMixLiq*$CpMixLiq / $kN2"'
+
+    thermodynamics:
+        Tlow: 250
+        Thigh: 5000
+        highCpCoeffs: 2.92664 0.0014879768 -5.68476e-07 1.0097038e-10 -6.753351e-15 -922.7977 5.980528
+        lowCpCoeffs:  3.298677 0.0014082404 -3.963222e-06 5.641515e-09 -2.444854e-12 -1020.8999 3.950372
+    transport:
+        As: 1.688e-06
+        Ts: 273

bird/constants/o2.yaml

@@ -0,0 +1,32 @@
+name: O2
+
+specie:
+    molWeight: 31.999
+    elements:
+        O: 2 
+
+
+liquid:
+    LeLiq: '#calc "$kThermLiq / $rho0MixLiq / $D_O2 / $CpMixLiq"'
+    thermodynamics:
+        Hf: -365639.0
+
+gas:
+    in-H2O:
+        WC_V: "25.6e-3" # m3/kmol molar volume at normal boiling temperature (Treybal 1968)
+        D: '#calc "1.173e-16 * pow($WC_psi * $WC_M,0.5) * $T0 / $muMixLiq / pow($WC_V_O2,0.6)' 
+    H_298: "0.032"
+    DH: "1700"
+    He: '#calc "$H_O2_298 * exp($DH_O2 *(1. / $T0 - 1./298.15))"'
+    k: '#calc "$D_O2*$rho0MixLiq*$CpMixLiq*$LeLiqMix"'
+    Pr: '#calc "$muMixLiq*$CpMixLiq / $kO2"'
+
+    thermodynamics:
+        Tlow: 200
+        Thigh: 3500
+        Tcommon: 1000
+        highCpCoeffs: 3.28254 0.00148309 -7.57967e-07 2.09471e-10 -2.16718e-14 -1038.31 5.56079
+        lowCpCoeffs: 3.78246 -0.00299673 9.8473e-06 -9.6813e-09 3.24373e-12 -1063.94 3.65768
+    transport: 
+        As: 1.948e-06
+        Ts: 273