etc/caseDicts/solvers/chemistry/TDAC: New configuration files for TDAC

to simplify reacting case setup.

Tutorials
    tutorials/combustion/chemFoam/ic8h18_TDAC
    tutorials/combustion/reactingFoam/RAS/SandiaD_LTS
    tutorials/combustion/reactingFoam/laminar/counterFlowFlame2DLTS_GRI_TDAC
    tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI_TDAC
updated to benefit from the new configuration files.

Patch contributed by Francesco Contino

etc/caseDicts/solvers/chemistry/TDAC/chemistryProperties.cfg

@@ -5,39 +5,17 @@
     \\  /    A nd           | Version:  dev
      \\/     M anipulation  |
 \*---------------------------------------------------------------------------*/
-FoamFile
-{
-    version     2.0;
-    format      ascii;
-    class       dictionary;
-    location    "constant";
-    object      chemistryProperties;
-}
-// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
-
-chemistryType
-{
-    solver            ode;
-    method            TDAC;
-}
-
-chemistry       on;
-
-initialChemicalTimeStep 1e-7;
-
-odeCoeffs
-{
-    solver          seulex;
-    absTol          1e-8;
-    relTol          1e-1;
-}
 
 reduction
 {
-    active  on; // Off by default
+    // Activate reduction
+    active  on;
+
+    // Switch logging of the reduction statistics and performance
+    log         on;
 
     // Tolerance depends on the reduction method, see details for each method
-    tolerance   0.0001;
+    tolerance   1e-4;
 
     // Available methods: DRG, DAC, DRGEP, PFA, EFA
     method DAC;
@@ -57,20 +35,24 @@ reduction
     // When automaticSIS, the method needs to know the fuel
     fuelSpecies
     {
-        CH4 1.0;
+        CH4 1;
     }
 }
 
 tabulation
 {
+    // Activate tabulation
     active      on;
 
+    // Switch logging of the tabulation statistics and performance
+    log         on;
+
     printProportion    off;
 
     printNumRetrieve   off;
 
     // Tolerance used for retrieve and grow
-    tolerance    1e-4;
+    tolerance   3e-3;
 
     // ISAT is the only method currently available
     method    ISAT;
@@ -78,9 +60,10 @@ tabulation
     // Scale factors used in the definition of the ellipsoid of accuracy
     scaleFactor
     {
-        otherSpecies 1.0;
+        otherSpecies 1;
-        Temperature  5E4;
+        Temperature  10000;
-        Pressure     1E15;
+        Pressure     1e15;
+        deltaT       1;
     }
 
     // Maximum number of leafs stored in the binary tree
@@ -89,15 +72,15 @@ tabulation
     // Maximum life time of the leafs (in time steps) used in unsteady
     // simulations to force renewal of the stored chemPoints and keep the tree
     // small
-    chPMaxLifeTime 1;
+    chPMaxLifeTime 100;
 
     // Maximum number of growth allowed on a chemPoint to avoid distorted
     // chemPoints
-    maxGrowth  1;
+    maxGrowth  10;
 
     // Number of time steps between analysis of the tree to remove old
     // chemPoints or try to balance it
-    checkEntireTreeInterval  1;
+    checkEntireTreeInterval  5;
 
     // Parameters used to decide whether to balance or not if the tree's depth
     // is larger than maxDepthFactor*log2(nLeafs) then balance the tree
@@ -118,9 +101,8 @@ tabulation
     // When mechanism reduction is used, new dimensions might be added
     // maxNumNewDim set the maximum number of new dimensions added during a
     // growth
-    maxNumNewDim 1;
+    maxNumNewDim 10;
 }
 
 
-
 // ************************************************************************* //

etc/caseDicts/solvers/chemistry/TDAC/chemistryPropertiesFlame.cfg

@@ -0,0 +1,108 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     | Website:  https://openfoam.org
+    \\  /    A nd           | Version:  dev
+     \\/     M anipulation  |
+\*---------------------------------------------------------------------------*/
+
+reduction
+{
+    // Activate reduction
+    active  on;
+
+    // Switch logging of the reduction statistics and performance
+    log         on;
+
+    // Tolerance depends on the reduction method, see details for each method
+    tolerance   1e-4;
+
+    // Available methods: DRG, DAC, DRGEP, PFA, EFA
+    method DAC;
+
+    // Search initiating set (SIS) of species, needed for most methods
+    initialSet
+    {
+        CO;
+        CH4;
+        HO2;
+    }
+
+    // For DAC, option to automatically change the SIS switch from HO2 to H2O
+    // and CO to CO2, + disable fuel
+    automaticSIS    off;
+
+    // When automaticSIS, the method needs to know the fuel
+    fuelSpecies
+    {
+        CH4 1;
+    }
+}
+
+tabulation
+{
+    // Activate tabulation
+    active      on;
+
+    // Switch logging of the tabulation statistics and performance
+    log         on;
+
+    printProportion    off;
+
+    printNumRetrieve   off;
+
+    // Tolerance used for retrieve and grow
+    tolerance   3e-3;
+
+    // ISAT is the only method currently available
+    method    ISAT;
+
+    // Scale factors used in the definition of the ellipsoid of accuracy
+    scaleFactor
+    {
+        otherSpecies 1;
+        Temperature  10000;
+        Pressure     1e15;
+        deltaT       1;
+    }
+
+    // Maximum number of leafs stored in the binary tree
+    maxNLeafs   5000;
+
+    // Maximum life time of the leafs (in time steps) used in unsteady
+    // simulations to force renewal of the stored chemPoints and keep the tree
+    // small
+    chPMaxLifeTime 1000;
+
+    // Maximum number of growth allowed on a chemPoint to avoid distorted
+    // chemPoints
+    maxGrowth  100;
+
+    // Number of time steps between analysis of the tree to remove old
+    // chemPoints or try to balance it
+    checkEntireTreeInterval  500;
+
+    // Parameters used to decide whether to balance or not if the tree's depth
+    // is larger than maxDepthFactor*log2(nLeafs) then balance the tree
+    maxDepthFactor   2;
+
+    // Try to balance the tree only if the size of the tree is greater
+    minBalanceThreshold 30;
+
+    // Activate the use of a MRU (most recently used) list
+    MRURetrieve false;
+
+    // Maximum size of the MRU list
+    maxMRUSize 0;
+
+    // Allow to grow points
+    growPoints  true;
+
+    // When mechanism reduction is used, new dimensions might be added
+    // maxNumNewDim set the maximum number of new dimensions added during a
+    // growth
+    maxNumNewDim 10;
+}
+
+
+// ************************************************************************* //

tutorials/combustion/chemFoam/ic8h18_TDAC/constant/chemistryProperties

@@ -15,6 +15,8 @@ FoamFile
 }
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
+#includeEtc "caseDicts/solvers/chemistry/TDAC/chemistryProperties.cfg"
+
 chemistryType
 {
     solver            ode;
@@ -34,17 +36,8 @@ odeCoeffs
 
 reduction
 {
-    active       on;
-
-    // Switch logging of the reduction statistics and performance
-    log         off;
-
-    // Tolerance depends on the reduction method, see details for each method
     tolerance   1e-4;
 
-    // Available methods: DRG, DAC, DRGEP, PFA, EFA
-    method      DAC;
-
     // Search initiating set (SIS) of species, needed for most methods
     initialSet
     {
@@ -52,16 +45,6 @@ reduction
         IC8H18;
         HO2;
     }
-
-    // For DAC, option to automatically change the SIS switch from HO2 to H2O
-    // and CO to CO2, + disable fuel
-    automaticSIS    off;
-
-    // When automaticSIS, the method needs to know the fuel
-    fuelSpecies
-    {
-        IC8H18 1;
-    }
 }
 
 // Tabulation is not effective for single-cell ignition calculations

tutorials/combustion/reactingFoam/RAS/SandiaD_LTS/Allrun

@@ -18,6 +18,7 @@ runApplication setFields
 foamDictionary -entry "startTime" -set "0" system/controlDict
 foamDictionary -entry "writeInterval" -set "1500" system/controlDict
 foamDictionary -entry "endTime" -set "1500" system/controlDict
+rm -rf constant/chemistryProperties > /dev/null 2>&1
 foamDictionary -entry "chemistry" -set "off" constant/chemistryProperties
 
 runApplication $application
@@ -26,8 +27,11 @@ runApplication $application
 foamDictionary -entry "startTime" -set "1500" system/controlDict
 foamDictionary -entry "writeInterval" -set "100" system/controlDict
 foamDictionary -entry "endTime" -set "5000" system/controlDict
+rm -rf constant/chemistryProperties > /dev/null 2>&1
 foamDictionary -entry "chemistry" -set "on" constant/chemistryProperties
 
 runApplication -o $application
 
+rm -rf constant/chemistryProperties > /dev/null 2>&1
+
 #------------------------------------------------------------------------------

tutorials/combustion/reactingFoam/RAS/SandiaD_LTS/constant/chemistryProperties

@@ -1,89 +0,0 @@
-/*--------------------------------*- C++ -*----------------------------------*\
-  =========                 |
-  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
-   \\    /   O peration     | Website:  https://openfoam.org
-    \\  /    A nd           | Version:  dev
-     \\/     M anipulation  |
-\*---------------------------------------------------------------------------*/
-FoamFile
-{
-    version         2;
-    format          ascii;
-    class           dictionary;
-    location        "constant";
-    object          chemistryProperties;
-}
-
-chemistryType
-{
-    solver          ode;
-    method          TDAC;
-}
-
-chemistry       on;
-
-importantSpecies
-{
-    CO2             ;
-    H2O             ;
-    CH4             ;
-    O2              ;
-}
-
-initialChemicalTimeStep 1e-07;
-
-odeCoeffs
-{
-    solver          seulex;
-    absTol          1e-08;
-    relTol          0.1;
-}
-
-reduction
-{
-    active          on;
-    log             on;
-    tolerance       0.0001;
-    method          DAC;
-    initialSet
-    {
-        CO              ;
-        CH4             ;
-        HO2             ;
-    }
-    automaticSIS    off;
-    fuelSpecies
-    {
-        CH4             1;
-    }
-}
-
-tabulation
-{
-    active          on;
-    log             on;
-    printProportion off;
-    printNumRetrieve off;
-    tolerance       0.003;
-    method          ISAT;
-    scaleFactor
-    {
-        otherSpecies    1;
-        Temperature     10000;
-        Pressure        1e+15;
-        deltaT          1;
-    }
-    maxNLeafs       5000;
-    chPMaxLifeTime  1000;
-    maxGrowth       100;
-    checkEntireTreeInterval 500;
-    maxDepthFactor  2;
-    minBalanceThreshold 30;
-    MRURetrieve     false;
-    maxMRUSize      0;
-    growPoints      true;
-    maxNumNewDim    10;
-}
-
-
-// ************************************************************************* //

tutorials/combustion/reactingFoam/RAS/SandiaD_LTS/constant/chemistryProperties.orig

@@ -0,0 +1,56 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     | Website:  https://openfoam.org
+    \\  /    A nd           | Version:  dev
+     \\/     M anipulation  |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "constant";
+    object      chemistryProperties;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#includeEtc "caseDicts/solvers/chemistry/TDAC/chemistryPropertiesFlame.cfg"
+
+chemistryType
+{
+    solver            ode;
+    method            TDAC;
+}
+
+chemistry       on;
+
+initialChemicalTimeStep 1e-7;
+//maxChemicalTimeStep 1e-3;
+
+odeCoeffs
+{
+    solver          seulex;
+    absTol          1e-8;
+    relTol          1e-1;
+}
+
+importantSpecies
+{
+    CO2;
+    H2O;
+    CH4;
+    O2;
+}
+
+reduction
+{
+    tolerance   1e-4;
+}
+
+tabulation
+{
+    tolerance   3e-3;
+}
+
+// ************************************************************************* //

tutorials/combustion/reactingFoam/RAS/SandiaD_LTS/constant/reactionsGRI

@@ -3611,3 +3611,4 @@ reactions
 
 Tlow            250;
 Thigh           5000;
+

tutorials/combustion/reactingFoam/laminar/counterFlowFlame2DLTS_GRI_TDAC/constant/chemistryProperties

@@ -15,6 +15,8 @@ FoamFile
 }
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
+#includeEtc "caseDicts/solvers/chemistry/TDAC/chemistryProperties.cfg"
+
 chemistryType
 {
     solver            ode;
@@ -24,7 +26,7 @@ chemistryType
 chemistry       on;
 
 initialChemicalTimeStep 1e-7;
-//maxChemicalTimeStep 1E-3;
+//maxChemicalTimeStep 1e-3;
 
 odeCoeffs
 {
@@ -35,101 +37,12 @@ odeCoeffs
 
 reduction
 {
-    // Activate reduction
-    active  on;
-
-    // Switch logging of the reduction statistics and performance
-    log         on;
-
-    // Tolerance depends on the reduction method, see details for each method
     tolerance   1e-4;
-
-    // Available methods: DRG, DAC, DRGEP, PFA, EFA
-    method DAC;
-
-    // Search initiating set (SIS) of species, needed for most methods
-    initialSet
-    {
-        CO;
-        CH4;
-        HO2;
-    }
-
-    // For DAC, option to automatically change the SIS switch from HO2 to H2O
-    // and CO to CO2, + disable fuel
-    automaticSIS    off;
-
-    // When automaticSIS, the method needs to know the fuel
-    fuelSpecies
-    {
-        CH4 1;
-    }
 }
 
 tabulation
 {
-    // Activate tabulation
-    active      on;
-
-    // Switch logging of the tabulation statistics and performance
-    log         on;
-
-    printProportion    off;
-
-    printNumRetrieve   off;
-
-    // Tolerance used for retrieve and grow
     tolerance   3e-3;
-
-    // ISAT is the only method currently available
-    method    ISAT;
-
-    // Scale factors used in the definition of the ellipsoid of accuracy
-    scaleFactor
-    {
-        otherSpecies 1;
-        Temperature  10000;
-        Pressure     1e15;
-        deltaT       1;
 }
 
-    // Maximum number of leafs stored in the binary tree
-    maxNLeafs  2000;
-
-    // Maximum life time of the leafs (in time steps) used in unsteady
-    // simulations to force renewal of the stored chemPoints and keep the tree
-    // small
-    chPMaxLifeTime 100;
-
-    // Maximum number of growth allowed on a chemPoint to avoid distorted
-    // chemPoints
-    maxGrowth  10;
-
-    // Number of time steps between analysis of the tree to remove old
-    // chemPoints or try to balance it
-    checkEntireTreeInterval  5;
-
-    // Parameters used to decide whether to balance or not if the tree's depth
-    // is larger than maxDepthFactor*log2(nLeafs) then balance the tree
-    maxDepthFactor   2;
-
-    // Try to balance the tree only if the size of the tree is greater
-    minBalanceThreshold 30;
-
-    // Activate the use of a MRU (most recently used) list
-    MRURetrieve false;
-
-    // Maximum size of the MRU list
-    maxMRUSize 0;
-
-    // Allow to grow points
-    growPoints  true;
-
-    // When mechanism reduction is used, new dimensions might be added
-    // maxNumNewDim set the maximum number of new dimensions added during a
-    // growth
-    maxNumNewDim 10;
-}
-
-
 // ************************************************************************* //

tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI_TDAC/constant/chemistryProperties

@@ -15,6 +15,8 @@ FoamFile
 }
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
+#includeEtc "caseDicts/solvers/chemistry/TDAC/chemistryProperties.cfg"
+
 chemistryType
 {
     solver            ode;
@@ -24,7 +26,7 @@ chemistryType
 chemistry       on;
 
 initialChemicalTimeStep 1e-7;
-//maxChemicalTimeStep 1E-3;
+//maxChemicalTimeStep 1e-3;
 
 odeCoeffs
 {
@@ -35,101 +37,12 @@ odeCoeffs
 
 reduction
 {
-    // Activate reduction
-    active  on;
-
-    // Switch logging of the reduction statistics and performance
-    log         on;
-
-    // Tolerance depends on the reduction method, see details for each method
     tolerance   1e-4;
-
-    // Available methods: DRG, DAC, DRGEP, PFA, EFA
-    method DAC;
-
-    // Search initiating set (SIS) of species, needed for most methods
-    initialSet
-    {
-        CO;
-        CH4;
-        HO2;
-    }
-
-    // For DAC, option to automatically change the SIS switch from HO2 to H2O
-    // and CO to CO2, + disable fuel
-    automaticSIS    off;
-
-    // When automaticSIS, the method needs to know the fuel
-    fuelSpecies
-    {
-        CH4 1;
-    }
 }
 
 tabulation
 {
-    // Activate tabulation
-    active      on;
-
-    // Switch logging of the tabulation statistics and performance
-    log         on;
-
-    printProportion    off;
-
-    printNumRetrieve   off;
-
-    // Tolerance used for retrieve and grow
     tolerance   3e-3;
-
-    // ISAT is the only method currently available
-    method    ISAT;
-
-    // Scale factors used in the definition of the ellipsoid of accuracy
-    scaleFactor
-    {
-        otherSpecies 1;
-        Temperature  10000;
-        Pressure     1e15;
-        deltaT       1;
 }
 
-    // Maximum number of leafs stored in the binary tree
-    maxNLeafs  2000;
-
-    // Maximum life time of the leafs (in time steps) used in unsteady
-    // simulations to force renewal of the stored chemPoints and keep the tree
-    // small
-    chPMaxLifeTime 100;
-
-    // Maximum number of growth allowed on a chemPoint to avoid distorted
-    // chemPoints
-    maxGrowth  10;
-
-    // Number of time steps between analysis of the tree to remove old
-    // chemPoints or try to balance it
-    checkEntireTreeInterval  5;
-
-    // Parameters used to decide whether to balance or not if the tree's depth
-    // is larger than maxDepthFactor*log2(nLeafs) then balance the tree
-    maxDepthFactor   2;
-
-    // Try to balance the tree only if the size of the tree is greater
-    minBalanceThreshold 30;
-
-    // Activate the use of a MRU (most recently used) list
-    MRURetrieve false;
-
-    // Maximum size of the MRU list
-    maxMRUSize 0;
-
-    // Allow to grow points
-    growPoints  true;
-
-    // When mechanism reduction is used, new dimensions might be added
-    // maxNumNewDim set the maximum number of new dimensions added during a
-    // growth
-    maxNumNewDim 10;
-}
-
-
 // ************************************************************************* //