UHDR/src/ChemPureWaterBuilder.cc

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0026 /// \file ChemPureWaterBuilder.cc
0027 /// \brief Implementation of the ChemPureWaterBuilder class
0028
0029 #include "ChemPureWaterBuilder.hh"
0030
0031 #include "G4DNAMolecularReactionTable.hh"
0032 #include "G4MoleculeTable.hh"
0033 #include "G4SystemOfUnits.hh"
0034 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0035
0036 void ChemPureWaterBuilder::WaterScavengerReaction(G4DNAMolecularReactionTable* pReactionTable)
0037 {
0038   // Get the molecular configuration
0039   auto table = G4MoleculeTable::Instance();
0040
0041   G4MolecularConfiguration* OH = table->GetConfiguration("°OH");
0042   G4MolecularConfiguration* OHm = table->GetConfiguration("OHm");
0043   G4MolecularConfiguration* H3Op = table->GetConfiguration("H3Op");
0044   G4MolecularConfiguration* e_aq = table->GetConfiguration("e_aq");
0045   G4MolecularConfiguration* H = table->GetConfiguration("H");
0046   G4MolecularConfiguration* H2O2 = table->GetConfiguration("H2O2");
0047   G4MolecularConfiguration* HO2 = table->GetConfiguration("HO2°");
0048   G4MolecularConfiguration* HO2m = table->GetConfiguration("HO2m");
0049   G4MolecularConfiguration* Om = table->GetConfiguration("Om");
0050   G4MolecularConfiguration* O2 = table->GetConfiguration("O2");
0051   G4MolecularConfiguration* O2m = table->GetConfiguration("O2m");
0052   G4MolecularConfiguration* O3m = table->GetConfiguration("O3m");
0053   G4MolecularConfiguration* H2O = table->GetConfiguration("H2O");
0054   G4MolecularConfiguration* H3OpB = table->GetConfiguration("H3Op(B)");
0055   G4MolecularConfiguration* OHmB = table->GetConfiguration("OHm(B)");
0056   //---------------1-------------------------------------------------
0057   //------------------------------------------------------------------
0058   // HO2 + H2O -> H3O+ + O2-
0059   // 4.78e10*std::pow(10, -pka (4.8257) = 757578.95 1 first order
0060   auto reactionData = new G4DNAMolecularReactionData(7.58e5 / s, HO2, H2O);
0061   reactionData->AddProduct(H3OpB);
0062   reactionData->AddProduct(O2m);
0063   reactionData->SetReactionType(6);  // Equilibrium 6
0064   pReactionTable->SetReaction(reactionData);
0065
0066   //------------------------------------------------------------------
0067   // O2- + H3O+(B) -> HO2 + H2O 4.73e3 / s
0068   reactionData = new G4DNAMolecularReactionData(4.78e10 * (1e-3 * m3 / (mole * s)), O2m,
0069                                                 H3OpB);  // 4.78e10(O2- + H3O+) * 1e-7(pH7) = 4.73e3
0070   reactionData->AddProduct(HO2);
0071   reactionData->SetReactionType(6);  // Equilibrium 6
0072   pReactionTable->SetReaction(reactionData);
0073
0074   //------------------------------------------------------------------
0075   //--------------2---------------------------------------------------
0076   // H + H2O -> eaq- + H3O+ 5.94 / s pkA = 9.5515
0077   reactionData = new G4DNAMolecularReactionData(6.32 / s, H, H2O);  // 6.32e0 *
0078   reactionData->AddProduct(e_aq);
0079   reactionData->AddProduct(H3OpB);
0080   pReactionTable->SetReaction(reactionData);
0081   //------------------------------------------------------------------
0082   // eaq- + H3O+(B) -> H + H2O 2.09e3 / s
0083   reactionData = new G4DNAMolecularReactionData(2.25e10 * (1e-3 * m3 / (mole * s)), e_aq, H3OpB);
0084   reactionData->AddProduct(H);
0085   pReactionTable->SetReaction(reactionData);
0086
0087   //------------------------------------------------------------------
0088   //--------------3----------------------------------------------------
0089   // eaq- + H2O -> H + OH- 15.7 / M * s pKa = ???
0090   reactionData = new G4DNAMolecularReactionData(1.57e1 * 55.3 / s, e_aq, H2O);
0091   reactionData->AddProduct(H);
0092   reactionData->AddProduct(OHmB);
0093   pReactionTable->SetReaction(reactionData);
0094   //------------------------------------------------------------------
0095   // H + OH-(B) -> H2O + eaq- 2.49e3 / s
0096   reactionData = new G4DNAMolecularReactionData(2.49e7 * (1e-3 * m3 / (mole * s)), H,
0097                                                 OHmB);  // 2.51e7 (H + OH-)* 1e-7 (pH) = 2.48e0
0098   reactionData->AddProduct(e_aq);
0099   pReactionTable->SetReaction(reactionData);
0100
0101   //------------4--------------------------------------------------
0102   //------------------------------------------------------------------
0103   // O2- + H2O -> HO2 + OH- 0.15 / s
0104   reactionData = new G4DNAMolecularReactionData(0.15 * 55.3 / s, O2m, H2O);
0105   reactionData->AddProduct(HO2);
0106   reactionData->AddProduct(OHmB);
0107   pReactionTable->SetReaction(reactionData);
0108   //------------------------------------------------------------------
0109   // HO2 + OH-(B) -> O2- + H2O
0110   reactionData = new G4DNAMolecularReactionData(1.27e10 * (1e-3 * m3 / (mole * s)), HO2, OHmB);
0111   reactionData->AddProduct(O2m);
0112   pReactionTable->SetReaction(reactionData);
0113   //-----------5------------------------------------------------------
0114   //------------------------------------------------------------------
0115   // HO2- + H2O -> H2O2 + OH- 1.36e6 / M * s pka = 11.784
0116   reactionData = new G4DNAMolecularReactionData(1.36e6 * 55.3 / s, HO2m, H2O);  //
0117   reactionData->AddProduct(H2O2);
0118   reactionData->AddProduct(OHmB);
0119   reactionData->SetReactionType(7);  // Equilibrium 7
0120   pReactionTable->SetReaction(reactionData);
0121   //------------------------------------------------------------------
0122   // H2O2 + OH-(B) -> HO2- + H2O 4.66e2 / s
0123   reactionData = new G4DNAMolecularReactionData(1.27e10 * (1e-3 * m3 / (mole * s)), H2O2, OHmB);
0124   reactionData->AddProduct(HO2m);
0125   reactionData->SetReactionType(7);  // Equilibrium 7
0126   pReactionTable->SetReaction(reactionData);
0127   //-------------6----------------------------------------------------
0128   //------------------------------------------------------------------
0129   // O- + H2O -> OH + OH- 1.8e6 / s pka = 11.9
0130   reactionData = new G4DNAMolecularReactionData(1.8e6 * 55.3 / s, Om, H2O);
0131   reactionData->AddProduct(OH);
0132   reactionData->AddProduct(OHmB);
0133   reactionData->SetReactionType(8);  // Equilibrium 8
0134   pReactionTable->SetReaction(reactionData);
0135   //------------------------------------------------------------------
0136   // OH + OH-(B) -> O- + H2O 6.24e2 / s
0137   reactionData = new G4DNAMolecularReactionData(1.27e10 * (1e-3 * m3 / (mole * s)), OH, OHmB);
0138   reactionData->AddProduct(Om);
0139   reactionData->SetReactionType(8);  // Equilibrium 8
0140   pReactionTable->SetReaction(reactionData);
0141   //------------------------------------------------------------------
0142   //-------------7----------------------------------------------------
0143   // H2O2 + H2O -> H+ + HO2- First order pka = 11.784
0144   reactionData = new G4DNAMolecularReactionData(7.86e-2 / s, H2O2, H2O);
0145   reactionData->AddProduct(HO2m);
0146   reactionData->AddProduct(H3OpB);
0147   pReactionTable->SetReaction(reactionData);
0148
0149   //------------------------------------------------------------------
0150   // HO2- + H3O+(B) -> H2O2 + H2O 4.98e3 / s
0151   reactionData = new G4DNAMolecularReactionData(4.78e10 * (1e-3 * m3 / (mole * s)), HO2m,
0152                                                 H3OpB);  //
0153   reactionData->AddProduct(H2O2);
0154   pReactionTable->SetReaction(reactionData);
0155
0156   //-------------8----------------------------------------------------
0157   //------------------------------------------------------------------
0158   // O- + H3O+(B) -> OH + H2O 4.73e3 / s  *
0159   reactionData = new G4DNAMolecularReactionData(9.56e10 * (1e-3 * m3 / (mole * s)), Om,
0160                                                 H3OpB);  //
0161   reactionData->AddProduct(OH);
0162   pReactionTable->SetReaction(reactionData);
0163
0164   //------------------------------------------------------------------
0165   // OH -> O- + H3O+(B)
0166   reactionData = new G4DNAMolecularReactionData(0.060176635 / s, OH,
0167                                                 H2O);  //
0168   reactionData->AddProduct(Om);
0169   reactionData->AddProduct(H3OpB);
0170   pReactionTable->SetReaction(reactionData);
0171
0172   // end Acid - Base Reactions
0173   //------------------------------------------------------------------
0174   //  OH- + H3O+(B) -> 2H2O 1.11e4 / s
0175   reactionData = new G4DNAMolecularReactionData(1.13e11 * (1e-3 * m3 / (mole * s)), OHm,
0176                                                 H3OpB);  //
0177   pReactionTable->SetReaction(reactionData);
0178
0179   //------------------------------------------------------------------
0180   // O3- + H3O+(B) -> OH + O2 + H2O 8.91e3 / s
0181   reactionData = new G4DNAMolecularReactionData(9.0e10 * (1e-3 * m3 / (mole * s)), O3m,
0182                                                 H3OpB);  //
0183   reactionData->AddProduct(OH);
0184   reactionData->AddProduct(O2);
0185   pReactionTable->SetReaction(reactionData);
0186   //------------------------------------------------------------------
0187   // H3O+ + OH-(B) -> 2H2O 1.11e4 / s
0188   // opposite description of OH- + H3O+(B) -> 2H2O
0189   reactionData = new G4DNAMolecularReactionData(1.13e11 * (1e-3 * m3 / (mole * s)), H3Op,
0190                                                 OHmB);  //
0191   pReactionTable->SetReaction(reactionData);
0192
0193   //------------------------------------------------------------------
0194   // O3- + H2OB -> O- + O2
0195   reactionData = new G4DNAMolecularReactionData(2.66e3 / s, O3m, H2O);
0196   reactionData->AddProduct(Om);
0197   reactionData->AddProduct(O2);
0198   pReactionTable->SetReaction(reactionData);
0199
0200   //------------------------------------------------------------------
0201   // O(3p) + OH-(B) -> HO2- 4.16e1 / s
0202   //    reactionData = new G4DNAMolecularReactionData(
0203   //            4.16e1 / s, O,OHmB);//
0204   //    reactionData->AddProduct(HO2m);
0205   //    pReactionTable->SetReaction(reactionData);
0206   //------------------------------------------------------------------
0207 }
0208
0209 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......