68 psmm

.gitignore

@@ -19,3 +19,5 @@ docs/html/
 
 # OS specifics
 .DS_Store
+
+*/CMakeFiles/

data/gsi/smb_ACA_model.xml

@@ -0,0 +1,111 @@
+<gsi gsi_mechanism = "detailed_mass">
+
+    <surface_properties type = "detailed" steady_coverage = "true">
+        <site label = "s" sites_per_m2 = "6.022e18" species = "N O O*" />
+        <surface label="b" species="C" />
+    </surface_properties>
+
+    <surface_chemistry>
+        <!-- Adsorption of O Atoms -->
+        <reaction type="detailed" formula="O + s => O-s">
+            <adsorption stick_coef = "0.3"  T = "0.0" />
+        </reaction>
+
+        <!-- Thermal Desorption of O Atoms -->
+        <reaction type="detailed" formula="O-s => O + s"> 
+        	<desorption_tst T = "44277."/> 
+        </reaction>
+
+        <!-- Gas Phase CO Production -->
+        <reaction type="detailed" formula="O + O-s + C-b => CO + O + s">
+        	<ER_arrhenius pre_exp = "100." T = "4000."/>
+        </reaction>
+
+        <!-- Gas Phase CO2 Production -->
+        <reaction type="detailed" formula="O + O-s + C-b => CO2 + s">
+        	<ER_arrhenius pre_exp = "1." T = "500."/>
+        </reaction> 
+
+        <!-- High Energy O Adsorption -->
+        <reaction type="detailed" formula="O + s => O*-s">
+        	<adsorption stick_coef = "0.7"  T = "0.0"/>
+        </reaction>
+
+        <!-- High Energy O Desorption -->
+        <reaction type="detailed" formula="O*-s => O + s">
+        	<desorption_tst T = "96500."/>
+        </reaction>
+
+        <!-- CO Production via High Energy O -->
+        <reaction type="detailed" formula="O + O*-s + C-b => CO + O + s">
+        	<ER_arrhenius pre_exp = "1000." T = "4000."/>
+        </reaction>
+
+        <!-- O2 Production via High Energy O -->
+        <reaction type="detailed" formula="O*-s + O*-s => O2 + 2s">
+        	<LH_arrhenius pre_exp= "1.0e-3" T = "15000."/>
+        </reaction>
+
+        <!-- O2 Production via Adsorped O -->
+        <reaction type="detailed" formula="O-s + O-s => O2 + 2s">
+        	<LH_arrhenius pre_exp = "5.e-5" T = "15000."/>
+        </reaction>
+
+        <!-- Adsorption of N Atoms -->
+        <reaction type="detailed" formula="N + s => N-s">
+            <adsorption stick_coef = "1."  T = "2500." />
+        </reaction>
+
+        <!-- Thermal Desorption of N Atoms -->
+        <reaction type="detailed" formula="N-s => N + s">
+            <desorption_tst T = "73971.6"/>
+        </reaction>
+
+        <!-- ER CN production -->
+        <reaction type="detailed" formula="N + N-s + C-b => CN + N + s">
+            <ER_arrhenius pre_exp = "1.5" T = "7000.0"/>
+        </reaction>
+
+        <!-- ER N2 production -->
+        <reaction type="detailed" formula="N + N-s => N2 + s">
+            <ER_arrhenius  pre_exp = "0.5" T = "2000.0"/>
+        </reaction>
+
+       <!-- LH N2 production -->
+        <reaction type="detailed" formula="N-s + N-s => N2 + 2s">
+            <LH_arrhenius  pre_exp = "0.1" T = "21000.0"/>
+        </reaction>
+
+        <!-- LH CN production -->
+        <reaction type="detailed" formula="N-s + C-b => CN + s">
+            <LH_abla_arrhenius  pre_exp = "1.0e8" T = "20676.0"/>
+        </reaction>
+
+        <!-- Adbsorbed O Production via O2 -->
+        <reaction type="detailed" formula="O2 + 2s => 2O-s">
+        	<ER_2_arrhenius pre_exp = "1." T = "8000."/>
+        </reaction>
+
+        <!-- CO Production via O2 and O-s -->
+        <reaction type="detailed" formula="O2 + O-s + C-b => CO + O2 + s">
+        	<ER_arrhenius pre_exp = "100." T = "4000."/>
+        </reaction>
+
+       <!-- CO2 Production via O2 and O-s -->
+       <reaction type="detailed" formula="O2 + O-s + C-b => CO2 + O + s">
+       		<ER_arrhenius pre_exp = "1." T = "500."/>
+       </reaction>
+
+       <!-- O-s Production via O2 -->
+       <reaction type="detailed" formula="O2 + 2s => 2O*-s">
+      		<ER_2_arrhenius pre_exp = "1." T = "8000."/>
+       </reaction>
+
+       <!-- CO Production via O2 and O* -->
+       <reaction type="detailed" formula="O2 + O*-s + C-b => CO + O2 + s">
+       		<ER_arrhenius pre_exp = "1000." T = "4000."/>
+       </reaction>
+
+    </surface_chemistry>
+
+</gsi>

data/thermo/elements.xml

@@ -2,7 +2,7 @@
 
     <!-- Electron (treated as element in mutation++) -->
     <element name="e-" charge="-1">
-        <mw units="g/mol">0.00055</mw>
+        <mw units="g/mol">0.000548579903</mw>
     </element>
 
     <!-- Aluminium -->
@@ -62,7 +62,7 @@
 
     <!-- Carbon -->
     <element name="C">
-        <mw units="g/mol">12.011</mw>
+        <mw units="g/mol">12.0107</mw>
     </element>
 
     <!-- Chlorine -->

src/fortran/cwrapper.cpp

@@ -141,6 +141,12 @@ void NAME_MANGLE(species_name)(int* index, F_STRING species, F_STRLEN species_le
     string_to_char(p_mix->speciesName(*index-1), species, species_length);
 }
 
+//==============================================================================
+bool NAME_MANGLE(has_electrons)()
+{
+    return p_mix->hasElectrons();
+}
+
 //==============================================================================
 double NAME_MANGLE(mixture_mw)()
 {
@@ -366,16 +372,34 @@ double NAME_MANGLE(heavy_thermal_conductivity)()
     return p_mix->heavyThermalConductivity();
 }
 
+//==============================================================================
+double NAME_MANGLE(rotational_thermal_conductivity)()
+{
+    return p_mix->rotationalThermalConductivity();
+}
+
+//==============================================================================
+double NAME_MANGLE(vibrational_thermal_conductivity)()
+{
+    return p_mix->vibrationalThermalConductivity();
+}
+
+//==============================================================================
+double NAME_MANGLE(electronic_thermal_conductivity)()
+{
+    return p_mix->electronicThermalConductivity();
+}
+
 //==============================================================================
 double NAME_MANGLE(electron_thermal_conductivity)()
 {
     return p_mix->electronThermalConductivity();
 }
 
 //==============================================================================
-double NAME_MANGLE(internal_thermal_conductivity)(double T)
+double NAME_MANGLE(internal_thermal_conductivity)(double *T)
 {
-    return p_mix->internalThermalConductivity(T);
+    return p_mix->internalThermalConductivity(*T);
 }
 
 //==============================================================================
@@ -483,4 +507,17 @@ void NAME_MANGLE(convert_ys_to_ye)(
     p_mix->convert<Y_TO_YE>(species_y, elements_y);
 }
 
-//==============================================================================
+//==============================================================================
+double NAME_MANGLE(mixture_s_mass)()
+{
+    return p_mix->mixtureSMass();
+}
+
+//==============================================================================
+
+double NAME_MANGLE(mixture_equilibrium_sound_speed)()
+{
+    return p_mix->equilibriumSoundSpeed();
+}
+
+//==============================================================================

src/fortran/cwrapper.h

@@ -126,6 +126,11 @@ int NAME_MANGLE(species_index)(
 void NAME_MANGLE(species_name)(
     int* index, F_STRING species, F_STRLEN species_length);
 
+/**
+ * Returns true if the gas has electrons.
+ */
+bool NAME_MANGLE(has_electrons)();
+
 /**
  * Returns the mixture molecular weight in kg/mol.
  */
@@ -360,6 +365,24 @@ double NAME_MANGLE(equilibrium_thermal_conductivity)();
  */
 double NAME_MANGLE(heavy_thermal_conductivity)();
 
+/**
+ * Returns the  rotational thermal conductivity using the 
+ * set algorithm.
+ */
+double NAME_MANGLE(rotational_thermal_conductivity)();
+
+/**
+ * Returns the vibrational thermal conductivity using the 
+ * set algorithm.
+ */
+double NAME_MANGLE(vibrational_thermal_conductivity)();
+
+/**
+ * Returns the electronic thermal conductivity using the 
+ * set algorithm.
+ */
+double NAME_MANGLE(electronic_thermal_conductivity)();
+
 /**
  * Returns the electron translational thermal conductivity.
  */
@@ -368,7 +391,7 @@ double NAME_MANGLE(electron_thermal_conductivity)();
 /**
  * Returns the internal energy thermal conductivity using Euken's formulas.
  */
-double NAME_MANGLE(internal_thermal_conductivity)(double T);
+double NAME_MANGLE(internal_thermal_conductivity)(double *T);
 
 /**
  * Returns the reactive thermal conductivity which accounts for reactions
@@ -483,6 +506,16 @@ void NAME_MANGLE(convert_ye_to_xe)(
 void NAME_MANGLE(convert_ys_to_ye)(
         const double* species_y, double* elements_y);
 
+/**
+* Returns the equilibrium sound speed
+*/
+double NAME_MANGLE(mixture_equilibrium_sound_speed)();
+
+/**
+* Returns the entropy per unit mass
+*/
+double NAME_MANGLE(mixture_s_mass)();
+
 #ifdef __cplusplus
 }
 #endif

src/fortran/cwrapper_interface.f90

@@ -105,14 +105,33 @@ real(kind=8) function mpp_heavy_thermal_conductivity()
         real(kind=8) function mpp_electron_thermal_conductivity()
         end function
 
-        real(kind=8) function mpp_internal_thermal_conductivity()
+        real(kind=8) function mpp_internal_thermal_conductivity(Tv)
+            real(kind=8), intent(in) :: Tv
         end function
 
         real(kind=8) function mpp_reactive_thermal_conductivity()
         end function
 
         real(kind=8) function mpp_sigma()
         end function
+
+        logical function mpp_has_electrons()
+        end function
+
+        real(kind=8) function mpp_rotational_thermal_conductivity()
+        end function
+
+        real(kind=8) function mpp_vibrational_thermal_conductivity()
+        end function
+
+        real(kind=8) function mpp_electronic_thermal_conductivity()
+        end function
+
+        real(kind=8) function mpp_mixture_s_mass()
+        end function
+
+        real(kind=8) function mpp_mixture_equilibrium_sound_speed()
+        end function
 
     end interface
 

src/gsi/CMakeLists.txt

@@ -33,6 +33,9 @@ add_sources(mutation++
     GSIRateLawGammaConst.cpp
     GSIRateLawGammaT.cpp
     GSIRateLawERArrhenius.cpp
+    GSIRateLawER2Arrhenius.cpp
+    GSIRateLawHLArrhenius.cpp
+    GSIRateLawHLArrhenius_abla.cpp
     GSIRateLawSublimation.cpp
     GSIRateManagerDetailed.cpp
     GSIRateManagerPhenomenological.cpp