@@ -751,6 +751,7 @@ vector<su2double>& CSU2TCLib::ComputeSpeciesEve(su2double val_T, bool vibe_only)
751751
752752 /* --- Electron species energy ---*/
753753 if ( ionization && (iSpecies == iElectron)) {
754+
754755 /* --- Calculate formation energy ---*/
755756 Ef = Enthalpy_Formation[iSpecies] - Ru/MolarMass[iSpecies] * Ref_Temperature[iSpecies];
756757
@@ -760,11 +761,13 @@ vector<su2double>& CSU2TCLib::ComputeSpeciesEve(su2double val_T, bool vibe_only)
760761 }
761762 /* --- Heavy particle energy ---*/
762763 else {
764+
763765 /* --- Calculate vibrational energy (harmonic-oscillator model) ---*/
764766 if (CharVibTemp[iSpecies] != 0.0 )
765767 Ev = Ru/MolarMass[iSpecies] * CharVibTemp[iSpecies] / (exp (CharVibTemp[iSpecies]/val_T)-1.0 );
766768 else
767769 Ev = 0.0 ;
770+
768771 /* --- Calculate electronic energy ---*/
769772 num = 0.0 ;
770773 denom = ElDegeneracy[iSpecies][0 ] * exp (-CharElTemp[iSpecies][0 ]/val_T);
@@ -793,6 +796,7 @@ vector<su2double>& CSU2TCLib::ComputeNetProductionRates(){
793796 // source term.
794797 su2double T_min = 800.0 ;
795798 su2double epsilon = 80 ;
799+
796800 /* --- Define preferential dissociation coefficient ---*/
797801 // alpha = 0.3;
798802
@@ -929,7 +933,6 @@ su2double CSU2TCLib::ComputeEveSourceTerm(){
929933 su2double omegaVT = 0.0 ;
930934 su2double omegaCV = 0.0 ;
931935
932-
933936 /* --- Calculate mole fractions ---*/
934937 su2double N = 0.0 ;
935938 su2double conc = 0.0 ;
@@ -1050,12 +1053,14 @@ void CSU2TCLib::DiffusionCoeffWBE(){
10501053 }
10511054 for (iSpecies = 0 ; iSpecies < nSpecies; iSpecies++)
10521055 MolarFracWBE[iSpecies] = MolarFracWBE[iSpecies]/conc;
1056+
10531057 /* --- Calculate mixture molar mass (kg/mol) ---*/
10541058 // Note: Species molar masses stored as kg/kmol, need 1E-3 conversion
10551059 su2double M = 0.0 ;
10561060 for (iSpecies = 0 ; iSpecies < nSpecies; iSpecies++)
10571061 M += MolarMass[iSpecies]*MolarFracWBE[iSpecies];
10581062 M = M*1E-3 ;
1063+
10591064 /* ---+++ +++---*/
10601065 /* --- Diffusion coefficients ---*/
10611066 /* ---+++ +++---*/
@@ -1066,6 +1071,7 @@ void CSU2TCLib::DiffusionCoeffWBE(){
10661071 Mi = MolarMass[iSpecies]*1E-3 ;
10671072 for (jSpecies = iSpecies; jSpecies < nSpecies; jSpecies++) {
10681073 Mj = MolarMass[jSpecies]*1E-3 ;
1074+
10691075 /* --- Calculate the Omega^(0,0)_ij collision cross section ---*/
10701076 Omega_ij = 1E-20 /PI_NUMBER * Omega00 (iSpecies,jSpecies,3 )
10711077 * pow (T, Omega00 (iSpecies,jSpecies,0 )*log (T)*log (T)
@@ -1075,6 +1081,7 @@ void CSU2TCLib::DiffusionCoeffWBE(){
10751081 Dij (jSpecies,iSpecies) = 7.1613E-25 *M*sqrt (T*(1 /Mi+1 /Mj))/(Density*Omega_ij);
10761082 }
10771083 }
1084+
10781085 /* --- Calculate species-mixture diffusion coefficient --*/
10791086 for (iSpecies = 0 ; iSpecies < nSpecies; iSpecies++) {
10801087 DiffusionCoeff[iSpecies] = 0.0 ;
@@ -1139,6 +1146,7 @@ void CSU2TCLib::ThermalConductivitiesWBE(){
11391146 ks[iSpecies] = mus[iSpecies]*(15.0 /4.0 + RotationModes[iSpecies]/2.0 )*Ru/MolarMass[iSpecies];
11401147 kves[iSpecies] = mus[iSpecies]*Cvves[iSpecies];
11411148 }
1149+
11421150 /* --- Calculate mixture tr & ve conductivities ---*/
11431151 ThermalCond_tr = 0.0 ;
11441152 ThermalCond_ve = 0.0 ;
@@ -1163,10 +1171,13 @@ void CSU2TCLib::DiffusionCoeffGY(){
11631171 for (iSpecies = 0 ; iSpecies < nSpecies; iSpecies++) {
11641172 gam_t += rhos[iSpecies] / (Density*MolarMass[iSpecies]);
11651173 }
1174+
11661175 /* --- Mixture thermal conductivity via Gupta-Yos approximation ---*/
11671176 for (iSpecies = 0 ; iSpecies < nHeavy; iSpecies++) {
1177+
11681178 /* --- Initialize the species diffusion coefficient ---*/
11691179 DiffusionCoeff[iSpecies] = 0.0 ;
1180+
11701181 /* --- Calculate molar concentration ---*/
11711182 Mi = MolarMass[iSpecies];
11721183 gam_i = rhos[iSpecies] / (Density*Mi);
@@ -1175,6 +1186,7 @@ void CSU2TCLib::DiffusionCoeffGY(){
11751186 if (jSpecies != iSpecies) {
11761187 Mj = MolarMass[jSpecies];
11771188 gam_j = rhos[iSpecies] / (Density*Mj);
1189+
11781190 /* --- Calculate the Omega^(0,0)_ij collision cross section ---*/
11791191 Omega_ij = 1E-20 * Omega00 (iSpecies,jSpecies,3 )
11801192 * pow (T, Omega00 (iSpecies,jSpecies,0 )*log (T)*log (T)
@@ -1245,21 +1257,25 @@ void CSU2TCLib::ViscosityGY(){
12451257 su2double pi = PI_NUMBER;
12461258 su2double Na = AVOGAD_CONSTANT;
12471259 Mu = 0.0 ;
1260+
12481261 /* --- Mixture viscosity via Gupta-Yos approximation ---*/
12491262 for (iSpecies = 0 ; iSpecies < nHeavy; iSpecies++) {
12501263 denom = 0.0 ;
1264+
12511265 /* --- Calculate molar concentration ---*/
12521266 Mi = MolarMass[iSpecies];
12531267 gam_i = rhos[iSpecies] / (Density*Mi);
12541268 for (jSpecies = 0 ; jSpecies < nHeavy; jSpecies++) {
12551269 Mj = MolarMass[jSpecies];
12561270 gam_j = rhos[jSpecies] / (Density*Mj);
1271+
12571272 /* --- Calculate "delta" quantities ---*/
12581273 Omega_ij = 1E-20 * Omega11 (iSpecies,jSpecies,3 )
12591274 * pow (T, Omega11 (iSpecies,jSpecies,0 )*log (T)*log (T)
12601275 + Omega11 (iSpecies,jSpecies,1 )*log (T)
12611276 + Omega11 (iSpecies,jSpecies,2 ));
12621277 d2_ij = 16.0 /5.0 * sqrt ((2.0 *Mi*Mj) / (pi*Ru*T*(Mi+Mj))) * Omega_ij;
1278+
12631279 /* --- Add to denominator of viscosity ---*/
12641280 denom += gam_j*d2_ij;
12651281 }
@@ -1275,24 +1291,28 @@ void CSU2TCLib::ViscosityGY(){
12751291 d2_ij = 16.0 /5.0 * sqrt ((2.0 *Mi*Mj) / (pi*Ru*Tve*(Mi+Mj))) * Omega_ij;
12761292 denom += gam_j*d2_ij;
12771293 }
1294+
12781295 /* --- Calculate species laminar viscosity ---*/
12791296 Mu += (Mi/Na * gam_i) / denom;
12801297 }
12811298 if (ionization) {
12821299 iSpecies = nSpecies-1 ;
12831300 denom = 0.0 ;
1301+
12841302 /* --- Calculate molar concentration ---*/
12851303 Mi = MolarMass[iSpecies];
12861304 gam_i = rhos[iSpecies] / (Density*Mi);
12871305 for (jSpecies = 0 ; jSpecies < nSpecies; jSpecies++) {
12881306 Mj = MolarMass[jSpecies];
12891307 gam_j = rhos[jSpecies] / (Density*Mj);
1308+
12901309 /* --- Calculate "delta" quantities ---*/
12911310 Omega_ij = 1E-20 * Omega11 (iSpecies,jSpecies,3 )
12921311 * pow (Tve, Omega11 (iSpecies,jSpecies,0 )*log (Tve)*log (Tve)
12931312 + Omega11 (iSpecies,jSpecies,1 )*log (Tve)
12941313 + Omega11 (iSpecies,jSpecies,2 ));
12951314 d2_ij = 16.0 /5.0 * sqrt ((2.0 *Mi*Mj) / (pi*Ru*Tve*(Mi+Mj))) * Omega_ij;
1315+
12961316 /* --- Add to denominator of viscosity ---*/
12971317 denom += gam_j*d2_ij;
12981318 }
@@ -1324,10 +1344,12 @@ void CSU2TCLib::ThermalConductivitiesGY(){
13241344 for (iSpecies = 0 ; iSpecies < nSpecies; iSpecies++) {
13251345 R += Ru * rhos[iSpecies]/Density;
13261346 }
1347+
13271348 /* --- Mixture thermal conductivity via Gupta-Yos approximation ---*/
13281349 ThermalCond_tr = 0.0 ;
13291350 ThermalCond_ve = 0.0 ;
13301351 for (iSpecies = 0 ; iSpecies < nSpecies; iSpecies++) {
1352+
13311353 /* --- Calculate molar concentration ---*/
13321354 Mi = MolarMass[iSpecies];
13331355 mi = Mi/Na;
@@ -1339,28 +1361,35 @@ void CSU2TCLib::ThermalConductivitiesGY(){
13391361 mj = Mj/Na;
13401362 gam_j = rhos[iSpecies] / (Density*Mj);
13411363 a_ij = 1.0 + (1.0 - mi/mj)*(0.45 - 2.54 *mi/mj) / ((1.0 + mi/mj)*(1.0 + mi/mj));
1364+
13421365 /* --- Calculate the Omega^(0,0)_ij collision cross section ---*/
13431366 Omega_ij = 1E-20 * Omega00 (iSpecies,jSpecies,3 )
13441367 * pow (T, Omega00 (iSpecies,jSpecies,0 )*log (T)*log (T)
13451368 + Omega00 (iSpecies,jSpecies,1 )*log (T)
13461369 + Omega00 (iSpecies,jSpecies,2 ));
1370+
13471371 /* --- Calculate "delta1_ij" ---*/
13481372 d1_ij = 8.0 /3.0 * sqrt ((2.0 *Mi*Mj) / (pi*Ru*T*(Mi+Mj))) * Omega_ij;
1373+
13491374 /* --- Calculate the Omega^(1,1)_ij collision cross section ---*/
13501375 Omega_ij = 1E-20 * Omega11 (iSpecies,jSpecies,3 )
13511376 * pow (T, Omega11 (iSpecies,jSpecies,0 )*log (T)*log (T)
13521377 + Omega11 (iSpecies,jSpecies,1 )*log (T)
13531378 + Omega11 (iSpecies,jSpecies,2 ));
1379+
13541380 /* --- Calculate "delta2_ij" ---*/
13551381 d2_ij = 16.0 /5.0 * sqrt ((2.0 *Mi*Mj) / (pi*Ru*T*(Mi+Mj))) * Omega_ij;
13561382 denom_t += a_ij*gam_j*d2_ij;
13571383 denom_r += gam_j*d1_ij;
13581384 }
1385+
13591386 /* --- Translational contribution to thermal conductivity ---*/
13601387 ThermalCond_tr += (15.0 /4.0 )*kb*gam_i/denom_t ;
1388+
13611389 /* --- Translational contribution to thermal conductivity ---*/
13621390 if (RotationModes[iSpecies] != 0.0 )
13631391 ThermalCond_tr += kb*gam_i/denom_r;
1392+
13641393 /* --- Vibrational-electronic contribution to thermal conductivity ---*/
13651394 ThermalCond_ve += kb*Cvve/R*gam_i / denom_r;
13661395 }
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