Geant4/examples/extended/medical/dna/UHDR/src/ChemPureWaterBuilder.cc

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Cross-Referencing Geant4
Geant4/examples/extended/medical/dna/UHDR/src/ChemPureWaterBuilder.cc

Version: [ ReleaseNotes ] [ 1.0 ] [ 1.1 ] [ 2.0 ] [ 3.0 ] [ 3.1 ] [ 3.2 ] [ 4.0 ] [ 4.0.p1 ] [ 4.0.p2 ] [ 4.1 ] [ 4.1.p1 ] [ 5.0 ] [ 5.0.p1 ] [ 5.1 ] [ 5.1.p1 ] [ 5.2 ] [ 5.2.p1 ] [ 5.2.p2 ] [ 6.0 ] [ 6.0.p1 ] [ 6.1 ] [ 6.2 ] [ 6.2.p1 ] [ 6.2.p2 ] [ 7.0 ] [ 7.0.p1 ] [ 7.1 ] [ 7.1.p1 ] [ 8.0 ] [ 8.0.p1 ] [ 8.1 ] [ 8.1.p1 ] [ 8.1.p2 ] [ 8.2 ] [ 8.2.p1 ] [ 8.3 ] [ 8.3.p1 ] [ 8.3.p2 ] [ 9.0 ] [ 9.0.p1 ] [ 9.0.p2 ] [ 9.1 ] [ 9.1.p1 ] [ 9.1.p2 ] [ 9.1.p3 ] [ 9.2 ] [ 9.2.p1 ] [ 9.2.p2 ] [ 9.2.p3 ] [ 9.2.p4 ] [ 9.3 ] [ 9.3.p1 ] [ 9.3.p2 ] [ 9.4 ] [ 9.4.p1 ] [ 9.4.p2 ] [ 9.4.p3 ] [ 9.4.p4 ] [ 9.5 ] [ 9.5.p1 ] [ 9.5.p2 ] [ 9.6 ] [ 9.6.p1 ] [ 9.6.p2 ] [ 9.6.p3 ] [ 9.6.p4 ] [ 10.0 ] [ 10.0.p1 ] [ 10.0.p2 ] [ 10.0.p3 ] [ 10.0.p4 ] [ 10.1 ] [ 10.1.p1 ] [ 10.1.p2 ] [ 10.1.p3 ] [ 10.2 ] [ 10.2.p1 ] [ 10.2.p2 ] [ 10.2.p3 ] [ 10.3 ] [ 10.3.p1 ] [ 10.3.p2 ] [ 10.3.p3 ] [ 10.4 ] [ 10.4.p1 ] [ 10.4.p2 ] [ 10.4.p3 ] [ 10.5 ] [ 10.5.p1 ] [ 10.6 ] [ 10.6.p1 ] [ 10.6.p2 ] [ 10.6.p3 ] [ 10.7 ] [ 10.7.p1 ] [ 10.7.p2 ] [ 10.7.p3 ] [ 10.7.p4 ] [ 11.0 ] [ 11.0.p1 ] [ 11.0.p2 ] [ 11.0.p3, ] [ 11.0.p4 ] [ 11.1 ] [ 11.1.1 ] [ 11.1.2 ] [ 11.1.3 ] [ 11.2 ] [ 11.2.1 ] [ 11.2.2 ] [ 11.3.0 ]

  1 //
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 25 //
 26 
 27 #include "ChemPureWaterBuilder.hh"
 28 
 29 #include "G4DNAMolecularReactionTable.hh"
 30 #include "G4MoleculeTable.hh"
 31 #include "G4SystemOfUnits.hh"
 32 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 33 
 34 void ChemPureWaterBuilder::WaterScavengerReaction(G4DNAMolecularReactionTable* pReactionTable)
 35 {
 36   // Get the molecular configuration
 37   auto table = G4MoleculeTable::Instance();
 38 
 39   G4MolecularConfiguration* OH = table->GetConfiguration("°OH");
 40   G4MolecularConfiguration* OHm = table->GetConfiguration("OHm");
 41   G4MolecularConfiguration* H3Op = table->GetConfiguration("H3Op");
 42   G4MolecularConfiguration* e_aq = table->GetConfiguration("e_aq");
 43   G4MolecularConfiguration* H = table->GetConfiguration("H");
 44   G4MolecularConfiguration* H2O2 = table->GetConfiguration("H2O2");
 45   G4MolecularConfiguration* HO2 = table->GetConfiguration("HO2°");
 46   G4MolecularConfiguration* HO2m = table->GetConfiguration("HO2m");
 47   G4MolecularConfiguration* Om = table->GetConfiguration("Om");
 48   G4MolecularConfiguration* O2 = table->GetConfiguration("O2");
 49   G4MolecularConfiguration* O2m = table->GetConfiguration("O2m");
 50   G4MolecularConfiguration* O3m = table->GetConfiguration("O3m");
 51   G4MolecularConfiguration* H2O = table->GetConfiguration("H2O");
 52   G4MolecularConfiguration* H3OpB = table->GetConfiguration("H3Op(B)");
 53   G4MolecularConfiguration* OHmB = table->GetConfiguration("OHm(B)");
 54   //---------------1-------------------------------------------------
 55   //------------------------------------------------------------------
 56   // HO2 + H2O -> H3O+ + O2-
 57   // 4.78e10*std::pow(10, -pka (4.8257) = 757578.95 1 first order
 58   auto reactionData = new G4DNAMolecularReactionData(7.58e5 / s, HO2, H2O);
 59   reactionData->AddProduct(H3OpB);
 60   reactionData->AddProduct(O2m);
 61   reactionData->SetReactionType(6);  // Equilibrium 6
 62   pReactionTable->SetReaction(reactionData);
 63 
 64   //------------------------------------------------------------------
 65   // O2- + H3O+(B) -> HO2 + H2O 4.73e3 / s
 66   reactionData = new G4DNAMolecularReactionData(4.78e10 * (1e-3 * m3 / (mole * s)), O2m,
 67                                                 H3OpB);  // 4.78e10(O2- + H3O+) * 1e-7(pH7) = 4.73e3
 68   reactionData->AddProduct(HO2);
 69   reactionData->SetReactionType(6);  // Equilibrium 6
 70   pReactionTable->SetReaction(reactionData);
 71 
 72   //------------------------------------------------------------------
 73   //--------------2---------------------------------------------------
 74   // H + H2O -> eaq- + H3O+ 5.94 / s pkA = 9.5515
 75   reactionData = new G4DNAMolecularReactionData(6.32 / s, H, H2O);  // 6.32e0 *
 76   reactionData->AddProduct(e_aq);
 77   reactionData->AddProduct(H3OpB);
 78   pReactionTable->SetReaction(reactionData);
 79   //------------------------------------------------------------------
 80   // eaq- + H3O+(B) -> H + H2O 2.09e3 / s
 81   reactionData = new G4DNAMolecularReactionData(2.25e10 * (1e-3 * m3 / (mole * s)), e_aq, H3OpB);
 82   reactionData->AddProduct(H);
 83   pReactionTable->SetReaction(reactionData);
 84 
 85   //------------------------------------------------------------------
 86   //--------------3----------------------------------------------------
 87   // eaq- + H2O -> H + OH- 15.7 / M * s pKa = ???
 88   reactionData = new G4DNAMolecularReactionData(1.57e1 * 55.3 / s, e_aq, H2O);
 89   reactionData->AddProduct(H);
 90   reactionData->AddProduct(OHmB);
 91   pReactionTable->SetReaction(reactionData);
 92   //------------------------------------------------------------------
 93   // H + OH-(B) -> H2O + eaq- 2.49e3 / s
 94   reactionData = new G4DNAMolecularReactionData(2.49e7 * (1e-3 * m3 / (mole * s)), H,
 95                                                 OHmB);  // 2.51e7 (H + OH-)* 1e-7 (pH) = 2.48e0
 96   reactionData->AddProduct(e_aq);
 97   pReactionTable->SetReaction(reactionData);
 98 
 99   //------------4--------------------------------------------------
100   //------------------------------------------------------------------
101   // O2- + H2O -> HO2 + OH- 0.15 / s
102   reactionData = new G4DNAMolecularReactionData(0.15 * 55.3 / s, O2m, H2O);
103   reactionData->AddProduct(HO2);
104   reactionData->AddProduct(OHmB);
105   pReactionTable->SetReaction(reactionData);
106   //------------------------------------------------------------------
107   // HO2 + OH-(B) -> O2- + H2O
108   reactionData = new G4DNAMolecularReactionData(1.27e10 * (1e-3 * m3 / (mole * s)), HO2, OHmB);
109   reactionData->AddProduct(O2m);
110   pReactionTable->SetReaction(reactionData);
111   //-----------5------------------------------------------------------
112   //------------------------------------------------------------------
113   // HO2- + H2O -> H2O2 + OH- 1.36e6 / M * s pka = 11.784
114   reactionData = new G4DNAMolecularReactionData(1.36e6 * 55.3 / s, HO2m, H2O);  //
115   reactionData->AddProduct(H2O2);
116   reactionData->AddProduct(OHmB);
117   reactionData->SetReactionType(7);  // Equilibrium 7
118   pReactionTable->SetReaction(reactionData);
119   //------------------------------------------------------------------
120   // H2O2 + OH-(B) -> HO2- + H2O 4.66e2 / s
121   reactionData = new G4DNAMolecularReactionData(1.27e10 * (1e-3 * m3 / (mole * s)), H2O2, OHmB);
122   reactionData->AddProduct(HO2m);
123   reactionData->SetReactionType(7);  // Equilibrium 7
124   pReactionTable->SetReaction(reactionData);
125   //-------------6----------------------------------------------------
126   //------------------------------------------------------------------
127   // O- + H2O -> OH + OH- 1.8e6 / s pka = 11.9
128   reactionData = new G4DNAMolecularReactionData(1.8e6 * 55.3 / s, Om, H2O);
129   reactionData->AddProduct(OH);
130   reactionData->AddProduct(OHmB);
131   reactionData->SetReactionType(8);  // Equilibrium 8
132   pReactionTable->SetReaction(reactionData);
133   //------------------------------------------------------------------
134   // OH + OH-(B) -> O- + H2O 6.24e2 / s
135   reactionData = new G4DNAMolecularReactionData(1.27e10 * (1e-3 * m3 / (mole * s)), OH, OHmB);
136   reactionData->AddProduct(Om);
137   reactionData->SetReactionType(8);  // Equilibrium 8
138   pReactionTable->SetReaction(reactionData);
139   //------------------------------------------------------------------
140   //-------------7----------------------------------------------------
141   // H2O2 + H2O -> H+ + HO2- First order pka = 11.784
142   reactionData = new G4DNAMolecularReactionData(7.86e-2 / s, H2O2, H2O);
143   reactionData->AddProduct(HO2m);
144   reactionData->AddProduct(H3OpB);
145   pReactionTable->SetReaction(reactionData);
146 
147   //------------------------------------------------------------------
148   // HO2- + H3O+(B) -> H2O2 + H2O 4.98e3 / s
149   reactionData = new G4DNAMolecularReactionData(4.78e10 * (1e-3 * m3 / (mole * s)), HO2m,
150                                                 H3OpB);  //
151   reactionData->AddProduct(H2O2);
152   pReactionTable->SetReaction(reactionData);
153 
154   //-------------8----------------------------------------------------
155   //------------------------------------------------------------------
156   // O- + H3O+(B) -> OH + H2O 4.73e3 / s  *
157   reactionData = new G4DNAMolecularReactionData(9.56e10 * (1e-3 * m3 / (mole * s)), Om,
158                                                 H3OpB);  //
159   reactionData->AddProduct(OH);
160   pReactionTable->SetReaction(reactionData);
161 
162   //------------------------------------------------------------------
163   // OH -> O- + H3O+(B)
164   reactionData = new G4DNAMolecularReactionData(0.060176635 / s, OH,
165                                                 H2O);  //
166   reactionData->AddProduct(Om);
167   reactionData->AddProduct(H3OpB);
168   pReactionTable->SetReaction(reactionData);
169 
170   // end Acid - Base Reactions
171   //------------------------------------------------------------------
172   //  OH- + H3O+(B) -> 2H2O 1.11e4 / s
173   reactionData = new G4DNAMolecularReactionData(1.13e11 * (1e-3 * m3 / (mole * s)), OHm,
174                                                 H3OpB);  //
175   pReactionTable->SetReaction(reactionData);
176 
177   //------------------------------------------------------------------
178   // O3- + H3O+(B) -> OH + O2 + H2O 8.91e3 / s
179   reactionData = new G4DNAMolecularReactionData(9.0e10 * (1e-3 * m3 / (mole * s)), O3m,
180                                                 H3OpB);  //
181   reactionData->AddProduct(OH);
182   reactionData->AddProduct(O2);
183   pReactionTable->SetReaction(reactionData);
184   //------------------------------------------------------------------
185   // H3O+ + OH-(B) -> 2H2O 1.11e4 / s
186   // opposite description of OH- + H3O+(B) -> 2H2O
187   reactionData = new G4DNAMolecularReactionData(1.13e11 * (1e-3 * m3 / (mole * s)), H3Op,
188                                                 OHmB);  //
189   pReactionTable->SetReaction(reactionData);
190 
191   //------------------------------------------------------------------
192   // O3- + H2OB -> O- + O2
193   reactionData = new G4DNAMolecularReactionData(2.66e3 / s, O3m, H2O);
194   reactionData->AddProduct(Om);
195   reactionData->AddProduct(O2);
196   pReactionTable->SetReaction(reactionData);
197 
198   //------------------------------------------------------------------
199   // O(3p) + OH-(B) -> HO2- 4.16e1 / s
200   //    reactionData = new G4DNAMolecularReactionData(
201   //            4.16e1 / s, O,OHmB);//
202   //    reactionData->AddProduct(HO2m);
203   //    pReactionTable->SetReaction(reactionData);
204   //------------------------------------------------------------------
205 }
206 
207 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
208

Cross-Referencing Geant4 Geant4/examples/extended/medical/dna/UHDR/src/ChemPureWaterBuilder.cc

Cross-Referencing Geant4
Geant4/examples/extended/medical/dna/UHDR/src/ChemPureWaterBuilder.cc