UHDR/src/ChemPureWaterBuilder.cc

0001 //
0002 // ********************************************************************
0003 // * License and Disclaimer                                           *
0004 // *                                                                  *
0005 // * The  Geant4 software  is  copyright of the Copyright Holders  of *
0006 // * the Geant4 Collaboration.  It is provided  under  the terms  and *
0007 // * conditions of the Geant4 Software License,  included in the file *
0008 // * LICENSE and available at  http://cern.ch/geant4/license .  These *
0009 // * include a list of copyright holders.                             *
0010 // *                                                                  *
0011 // * Neither the authors of this software system, nor their employing *
0012 // * institutes,nor the agencies providing financial support for this *
0013 // * work  make  any representation or  warranty, express or implied, *
0014 // * regarding  this  software system or assume any liability for its *
0015 // * use.  Please see the license in the file  LICENSE  and URL above *
0016 // * for the full disclaimer and the limitation of liability.         *
0017 // *                                                                  *
0018 // * This  code  implementation is the result of  the  scientific and *
0019 // * technical work of the GEANT4 collaboration.                      *
0020 // * By using,  copying,  modifying or  distributing the software (or *
0021 // * any work based  on the software)  you  agree  to acknowledge its *
0022 // * use  in  resulting  scientific  publications,  and indicate your *
0023 // * acceptance of all terms of the Geant4 Software license.          *
0024 // ********************************************************************
0025 //
0026
0027 #include "ChemPureWaterBuilder.hh"
0028
0029 #include "G4DNAMolecularReactionTable.hh"
0030 #include "G4MoleculeTable.hh"
0031 #include "G4SystemOfUnits.hh"
0032 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0033
0034 void ChemPureWaterBuilder::WaterScavengerReaction(G4DNAMolecularReactionTable* pReactionTable)
0035 {
0036   // Get the molecular configuration
0037   auto table = G4MoleculeTable::Instance();
0038
0039   G4MolecularConfiguration* OH = table->GetConfiguration("OH");
0040   G4MolecularConfiguration* OHm = table->GetConfiguration("OHm");
0041   G4MolecularConfiguration* H3Op = table->GetConfiguration("H3Op");
0042   G4MolecularConfiguration* e_aq = table->GetConfiguration("e_aq");
0043   G4MolecularConfiguration* H = table->GetConfiguration("H");
0044   G4MolecularConfiguration* H2O2 = table->GetConfiguration("H2O2");
0045   G4MolecularConfiguration* HO2 = table->GetConfiguration("HO2");
0046   G4MolecularConfiguration* HO2m = table->GetConfiguration("HO2m");
0047   G4MolecularConfiguration* Om = table->GetConfiguration("Om");
0048   G4MolecularConfiguration* O2 = table->GetConfiguration("O2");
0049   G4MolecularConfiguration* O2m = table->GetConfiguration("O2m");
0050   G4MolecularConfiguration* O3m = table->GetConfiguration("O3m");
0051   G4MolecularConfiguration* H2O = table->GetConfiguration("H2O");
0052   G4MolecularConfiguration* H3OpB = table->GetConfiguration("H3Op(B)");
0053   G4MolecularConfiguration* OHmB = table->GetConfiguration("OHm(B)");
0054   //---------------1-------------------------------------------------
0055   //------------------------------------------------------------------
0056   // HO2 + H2O -> H3O+ + O2-
0057   // 4.78e10*std::pow(10, -pka (4.8257) = 757578.95 1 first order
0058   auto reactionData = new G4DNAMolecularReactionData(7.58e5 / s, HO2, H2O);
0059   reactionData->AddProduct(H3OpB);
0060   reactionData->AddProduct(O2m);
0061   reactionData->SetReactionType(6);  // Equilibrium 6
0062   pReactionTable->SetReaction(reactionData);
0063
0064   //------------------------------------------------------------------
0065   // O2- + H3O+(B) -> HO2 + H2O 4.73e3 / s
0066   reactionData = new G4DNAMolecularReactionData(4.78e10 * (1e-3 * m3 / (mole * s)), O2m,
0067                                                 H3OpB);  // 4.78e10(O2- + H3O+) * 1e-7(pH7) = 4.73e3
0068   reactionData->AddProduct(HO2);
0069   reactionData->SetReactionType(6);  // Equilibrium 6
0070   pReactionTable->SetReaction(reactionData);
0071
0072   //------------------------------------------------------------------
0073   //--------------2---------------------------------------------------
0074   // H + H2O -> eaq- + H3O+ 5.94 / s pkA = 9.5515
0075   reactionData = new G4DNAMolecularReactionData(6.32 / s, H, H2O);  // 6.32e0 *
0076   reactionData->AddProduct(e_aq);
0077   reactionData->AddProduct(H3OpB);
0078   pReactionTable->SetReaction(reactionData);
0079   //------------------------------------------------------------------
0080   // eaq- + H3O+(B) -> H + H2O 2.09e3 / s
0081   reactionData = new G4DNAMolecularReactionData(2.25e10 * (1e-3 * m3 / (mole * s)), e_aq, H3OpB);
0082   reactionData->AddProduct(H);
0083   pReactionTable->SetReaction(reactionData);
0084
0085   //------------------------------------------------------------------
0086   //--------------3----------------------------------------------------
0087   // eaq- + H2O -> H + OH- 15.7 / M * s pKa = ???
0088   reactionData = new G4DNAMolecularReactionData(1.57e1 * 55.3 / s, e_aq, H2O);
0089   reactionData->AddProduct(H);
0090   reactionData->AddProduct(OHmB);
0091   pReactionTable->SetReaction(reactionData);
0092   //------------------------------------------------------------------
0093   // H + OH-(B) -> H2O + eaq- 2.49e3 / s
0094   reactionData = new G4DNAMolecularReactionData(2.49e7 * (1e-3 * m3 / (mole * s)), H,
0095                                                 OHmB);  // 2.51e7 (H + OH-)* 1e-7 (pH) = 2.48e0
0096   reactionData->AddProduct(e_aq);
0097   pReactionTable->SetReaction(reactionData);
0098
0099   //------------4--------------------------------------------------
0100   //------------------------------------------------------------------
0101   // O2- + H2O -> HO2 + OH- 0.15 / s
0102   reactionData = new G4DNAMolecularReactionData(0.15 * 55.3 / s, O2m, H2O);
0103   reactionData->AddProduct(HO2);
0104   reactionData->AddProduct(OHmB);
0105   pReactionTable->SetReaction(reactionData);
0106   //------------------------------------------------------------------
0107   // HO2 + OH-(B) -> O2- + H2O
0108   reactionData = new G4DNAMolecularReactionData(1.27e10 * (1e-3 * m3 / (mole * s)), HO2, OHmB);
0109   reactionData->AddProduct(O2m);
0110   pReactionTable->SetReaction(reactionData);
0111   //-----------5------------------------------------------------------
0112   //------------------------------------------------------------------
0113   // HO2- + H2O -> H2O2 + OH- 1.36e6 / M * s pka = 11.784
0114   reactionData = new G4DNAMolecularReactionData(1.36e6 * 55.3 / s, HO2m, H2O);  //
0115   reactionData->AddProduct(H2O2);
0116   reactionData->AddProduct(OHmB);
0117   reactionData->SetReactionType(7);  // Equilibrium 7
0118   pReactionTable->SetReaction(reactionData);
0119   //------------------------------------------------------------------
0120   // H2O2 + OH-(B) -> HO2- + H2O 4.66e2 / s
0121   reactionData = new G4DNAMolecularReactionData(1.27e10 * (1e-3 * m3 / (mole * s)), H2O2, OHmB);
0122   reactionData->AddProduct(HO2m);
0123   reactionData->SetReactionType(7);  // Equilibrium 7
0124   pReactionTable->SetReaction(reactionData);
0125   //-------------6----------------------------------------------------
0126   //------------------------------------------------------------------
0127   // O- + H2O -> OH + OH- 1.8e6 / s pka = 11.9
0128   reactionData = new G4DNAMolecularReactionData(1.8e6 * 55.3 / s, Om, H2O);
0129   reactionData->AddProduct(OH);
0130   reactionData->AddProduct(OHmB);
0131   reactionData->SetReactionType(8);  // Equilibrium 8
0132   pReactionTable->SetReaction(reactionData);
0133   //------------------------------------------------------------------
0134   // OH + OH-(B) -> O- + H2O 6.24e2 / s
0135   reactionData = new G4DNAMolecularReactionData(1.27e10 * (1e-3 * m3 / (mole * s)), OH, OHmB);
0136   reactionData->AddProduct(Om);
0137   reactionData->SetReactionType(8);  // Equilibrium 8
0138   pReactionTable->SetReaction(reactionData);
0139   //------------------------------------------------------------------
0140   //-------------7----------------------------------------------------
0141   // H2O2 + H2O -> H+ + HO2- First order pka = 11.784
0142   reactionData = new G4DNAMolecularReactionData(7.86e-2 / s, H2O2, H2O);
0143   reactionData->AddProduct(HO2m);
0144   reactionData->AddProduct(H3OpB);
0145   pReactionTable->SetReaction(reactionData);
0146
0147   //------------------------------------------------------------------
0148   // HO2- + H3O+(B) -> H2O2 + H2O 4.98e3 / s
0149   reactionData = new G4DNAMolecularReactionData(4.78e10 * (1e-3 * m3 / (mole * s)), HO2m,
0150                                                 H3OpB);  //
0151   reactionData->AddProduct(H2O2);
0152   pReactionTable->SetReaction(reactionData);
0153
0154   //-------------8----------------------------------------------------
0155   //------------------------------------------------------------------
0156   // O- + H3O+(B) -> OH + H2O 4.73e3 / s  *
0157   reactionData = new G4DNAMolecularReactionData(9.56e10 * (1e-3 * m3 / (mole * s)), Om,
0158                                                 H3OpB);  //
0159   reactionData->AddProduct(OH);
0160   pReactionTable->SetReaction(reactionData);
0161
0162   //------------------------------------------------------------------
0163   // OH -> O- + H3O+(B)
0164   reactionData = new G4DNAMolecularReactionData(0.060176635 / s, OH,
0165                                                 H2O);  //
0166   reactionData->AddProduct(Om);
0167   reactionData->AddProduct(H3OpB);
0168   pReactionTable->SetReaction(reactionData);
0169
0170   // end Acid - Base Reactions
0171   //------------------------------------------------------------------
0172   //  OH- + H3O+(B) -> 2H2O 1.11e4 / s
0173   reactionData = new G4DNAMolecularReactionData(1.13e11 * (1e-3 * m3 / (mole * s)), OHm,
0174                                                 H3OpB);  //
0175   pReactionTable->SetReaction(reactionData);
0176
0177   //------------------------------------------------------------------
0178   // O3- + H3O+(B) -> OH + O2 + H2O 8.91e3 / s
0179   reactionData = new G4DNAMolecularReactionData(9.0e10 * (1e-3 * m3 / (mole * s)), O3m,
0180                                                 H3OpB);  //
0181   reactionData->AddProduct(OH);
0182   reactionData->AddProduct(O2);
0183   pReactionTable->SetReaction(reactionData);
0184   //------------------------------------------------------------------
0185   // H3O+ + OH-(B) -> 2H2O 1.11e4 / s
0186   // opposite description of OH- + H3O+(B) -> 2H2O
0187   reactionData = new G4DNAMolecularReactionData(1.13e11 * (1e-3 * m3 / (mole * s)), H3Op,
0188                                                 OHmB);  //
0189   pReactionTable->SetReaction(reactionData);
0190
0191   //------------------------------------------------------------------
0192   // O3- + H2OB -> O- + O2
0193   reactionData = new G4DNAMolecularReactionData(2.66e3 / s, O3m, H2O);
0194   reactionData->AddProduct(Om);
0195   reactionData->AddProduct(O2);
0196   pReactionTable->SetReaction(reactionData);
0197
0198   //------------------------------------------------------------------
0199   // O(3p) + OH-(B) -> HO2- 4.16e1 / s
0200   //    reactionData = new G4DNAMolecularReactionData(
0201   //            4.16e1 / s, O,OHmB);//
0202   //    reactionData->AddProduct(HO2m);
0203   //    pReactionTable->SetReaction(reactionData);
0204   //------------------------------------------------------------------
0205 }
0206
0207 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......