| Geant4 Cross Reference |
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26
27 #include "ChemPureWaterBuilder.hh"
28
29 #include "G4DNAMolecularReactionTable.hh"
30 #include "G4MoleculeTable.hh"
31 #include "G4SystemOfUnits.hh"
32 //....oooOO0OOooo........oooOO0OOooo........oo
33
34 void ChemPureWaterBuilder::WaterScavengerReact
35 {
36 // Get the molecular configuration
37 auto table = G4MoleculeTable::Instance();
38
39 G4MolecularConfiguration* OH = table->GetCon
40 G4MolecularConfiguration* OHm = table->GetCo
41 G4MolecularConfiguration* H3Op = table->GetC
42 G4MolecularConfiguration* e_aq = table->GetC
43 G4MolecularConfiguration* H = table->GetConf
44 G4MolecularConfiguration* H2O2 = table->GetC
45 G4MolecularConfiguration* HO2 = table->GetCo
46 G4MolecularConfiguration* HO2m = table->GetC
47 G4MolecularConfiguration* Om = table->GetCon
48 G4MolecularConfiguration* O2 = table->GetCon
49 G4MolecularConfiguration* O2m = table->GetCo
50 G4MolecularConfiguration* O3m = table->GetCo
51 G4MolecularConfiguration* H2O = table->GetCo
52 G4MolecularConfiguration* H3OpB = table->Get
53 G4MolecularConfiguration* OHmB = table->GetC
54 //---------------1--------------------------
55 //------------------------------------------
56 // HO2 + H2O -> H3O+ + O2-
57 // 4.78e10*std::pow(10, -pka (4.8257) = 7575
58 auto reactionData = new G4DNAMolecularReacti
59 reactionData->AddProduct(H3OpB);
60 reactionData->AddProduct(O2m);
61 reactionData->SetReactionType(6); // Equili
62 pReactionTable->SetReaction(reactionData);
63
64 //------------------------------------------
65 // O2- + H3O+(B) -> HO2 + H2O 4.73e3 / s
66 reactionData = new G4DNAMolecularReactionDat
67
68 reactionData->AddProduct(HO2);
69 reactionData->SetReactionType(6); // Equili
70 pReactionTable->SetReaction(reactionData);
71
72 //------------------------------------------
73 //--------------2---------------------------
74 // H + H2O -> eaq- + H3O+ 5.94 / s pkA = 9.5
75 reactionData = new G4DNAMolecularReactionDat
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 G4DNAMolecularReactionDat
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 G4DNAMolecularReactionDat
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 G4DNAMolecularReactionDat
95
96 reactionData->AddProduct(e_aq);
97 pReactionTable->SetReaction(reactionData);
98
99 //------------4-----------------------------
100 //------------------------------------------
101 // O2- + H2O -> HO2 + OH- 0.15 / s
102 reactionData = new G4DNAMolecularReactionDat
103 reactionData->AddProduct(HO2);
104 reactionData->AddProduct(OHmB);
105 pReactionTable->SetReaction(reactionData);
106 //------------------------------------------
107 // HO2 + OH-(B) -> O2- + H2O
108 reactionData = new G4DNAMolecularReactionDat
109 reactionData->AddProduct(O2m);
110 pReactionTable->SetReaction(reactionData);
111 //-----------5------------------------------
112 //------------------------------------------
113 // HO2- + H2O -> H2O2 + OH- 1.36e6 / M * s p
114 reactionData = new G4DNAMolecularReactionDat
115 reactionData->AddProduct(H2O2);
116 reactionData->AddProduct(OHmB);
117 reactionData->SetReactionType(7); // Equili
118 pReactionTable->SetReaction(reactionData);
119 //------------------------------------------
120 // H2O2 + OH-(B) -> HO2- + H2O 4.66e2 / s
121 reactionData = new G4DNAMolecularReactionDat
122 reactionData->AddProduct(HO2m);
123 reactionData->SetReactionType(7); // Equili
124 pReactionTable->SetReaction(reactionData);
125 //-------------6----------------------------
126 //------------------------------------------
127 // O- + H2O -> OH + OH- 1.8e6 / s pka = 11.9
128 reactionData = new G4DNAMolecularReactionDat
129 reactionData->AddProduct(OH);
130 reactionData->AddProduct(OHmB);
131 reactionData->SetReactionType(8); // Equili
132 pReactionTable->SetReaction(reactionData);
133 //------------------------------------------
134 // OH + OH-(B) -> O- + H2O 6.24e2 / s
135 reactionData = new G4DNAMolecularReactionDat
136 reactionData->AddProduct(Om);
137 reactionData->SetReactionType(8); // Equili
138 pReactionTable->SetReaction(reactionData);
139 //------------------------------------------
140 //-------------7----------------------------
141 // H2O2 + H2O -> H+ + HO2- First order pka =
142 reactionData = new G4DNAMolecularReactionDat
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 G4DNAMolecularReactionDat
150
151 reactionData->AddProduct(H2O2);
152 pReactionTable->SetReaction(reactionData);
153
154 //-------------8----------------------------
155 //------------------------------------------
156 // O- + H3O+(B) -> OH + H2O 4.73e3 / s *
157 reactionData = new G4DNAMolecularReactionDat
158
159 reactionData->AddProduct(OH);
160 pReactionTable->SetReaction(reactionData);
161
162 //------------------------------------------
163 // OH -> O- + H3O+(B)
164 reactionData = new G4DNAMolecularReactionDat
165
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 G4DNAMolecularReactionDat
174
175 pReactionTable->SetReaction(reactionData);
176
177 //------------------------------------------
178 // O3- + H3O+(B) -> OH + O2 + H2O 8.91e3 / s
179 reactionData = new G4DNAMolecularReactionDat
180
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) ->
187 reactionData = new G4DNAMolecularReactionDat
188
189 pReactionTable->SetReaction(reactionData);
190
191 //------------------------------------------
192 // O3- + H2OB -> O- + O2
193 reactionData = new G4DNAMolecularReactionDat
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 G4DNAMolecularReact
201 // 4.16e1 / s, O,OHmB);//
202 // reactionData->AddProduct(HO2m);
203 // pReactionTable->SetReaction(reactionDa
204 //------------------------------------------
205 }
206
207 //....oooOO0OOooo........oooOO0OOooo........oo
208