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26
27 #include "ChemOxygenWaterBuilder.hh"
28
29 #include "G4DNAMolecularReactionTable.hh"
30 #include "G4MoleculeTable.hh"
31 #include "G4SystemOfUnits.hh"
32 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
33
34 void ChemOxygenWaterBuilder::OxygenScavengerReaction(G4DNAMolecularReactionTable* pReactionTable)
35 {
36 auto table = G4MoleculeTable::Instance();
37 //-----------------------------------
38 // Get the molecular configuration
39 auto* e_aq = table->GetConfiguration("e_aq");
40 auto* H = table->GetConfiguration("H");
41 auto* HO2 = table->GetConfiguration("HO2°");
42 auto* Om = table->GetConfiguration("Om");
43 auto* O2 = table->GetConfiguration("O2");
44 auto* O2m = table->GetConfiguration("O2m");
45 auto* O3m = table->GetConfiguration("O3m");
46
47 G4DNAMolecularReactionData* reactionData = nullptr;
48 // Oxygen concentration
49 // e_aq + O2(B) -> O2-
50 reactionData = new G4DNAMolecularReactionData(2.3e10 * (1e-3 * m3 / (mole * s)), e_aq, O2);
51 reactionData->AddProduct(O2m);
52 pReactionTable->SetReaction(reactionData);
53 //------------------------------------------------------------------
54 // H + O2(B) -> HO2
55 reactionData = new G4DNAMolecularReactionData(1.3e10 * (1e-3 * m3 / (mole * s)), H, O2);
56 reactionData->AddProduct(HO2);
57 pReactionTable->SetReaction(reactionData);
58 //------------------------------------------------------------------
59 // O- + O2(B) -> O3-
60 reactionData = new G4DNAMolecularReactionData(3.7e9 * (1e-3 * m3 / (mole * s)), Om, O2);
61 reactionData->AddProduct(O3m);
62 pReactionTable->SetReaction(reactionData);
63 //------------------------------------------------------------------
64 }
65 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
66
67 void ChemOxygenWaterBuilder::SecondOrderReactionExtended(
68 G4DNAMolecularReactionTable* pReactionTable)
69 {
70 //-----------------------------------
71 // Get the molecular configuration
72 auto table = G4MoleculeTable::Instance();
73 auto* OH = table->GetConfiguration("°OH");
74 auto* OHm = table->GetConfiguration("OHm");
75 auto* e_aq = table->GetConfiguration("e_aq");
76 auto* H2 = table->GetConfiguration("H2");
77 auto* H3Op = table->GetConfiguration("H3Op");
78 auto* H = table->GetConfiguration("H");
79 auto* H2O2 = table->GetConfiguration("H2O2");
80
81 auto* HO2 = table->GetConfiguration("HO2°");
82 auto* HO2m = table->GetConfiguration("HO2m");
83 auto* Om = table->GetConfiguration("Om");
84 auto* O2 = table->GetConfiguration("O2");
85 auto* O2m = table->GetConfiguration("O2m");
86 auto* O3m = table->GetConfiguration("O3m");
87
88 // second order
89 G4DNAMolecularReactionData* reactionData = nullptr;
90 // Type I
91 //------------------------------------------------------------------
92 // *H + *H -> H2
93 reactionData = new G4DNAMolecularReactionData(0.503e10 * (1e-3 * m3 / (mole * s)), H, H);
94 reactionData->AddProduct(H2);
95 pReactionTable->SetReaction(reactionData);
96 //------------------------------------------------------------------
97 // e_aq + H* + H2O -> H2 + OH-
98 reactionData = new G4DNAMolecularReactionData(2.50e10 * (1e-3 * m3 / (mole * s)), e_aq, H);
99 reactionData->AddProduct(OHm);
100 reactionData->AddProduct(H2);
101 pReactionTable->SetReaction(reactionData);
102 //------------------------------------------------------------------
103 // e_aq + e_aq + 2H2O -> H2 + 2OH-
104 reactionData = new G4DNAMolecularReactionData(0.636e10 * (1e-3 * m3 / (mole * s)), e_aq, e_aq);
105 reactionData->AddProduct(OHm);
106 reactionData->AddProduct(OHm);
107 reactionData->AddProduct(H2);
108 pReactionTable->SetReaction(reactionData);
109 //------------------------------------------------------------------
110 // H3O+ + OH- -> 2H2O
111 reactionData = new G4DNAMolecularReactionData(1.13e11 * (1e-3 * m3 / (mole * s)), H3Op, OHm);
112 pReactionTable->SetReaction(reactionData);
113 //------------------------------------------------------------------
114 // *OH + *H -> H2O
115 reactionData = new G4DNAMolecularReactionData(1.55e10 * (1e-3 * m3 / (mole * s)), OH, H);
116 pReactionTable->SetReaction(reactionData);
117 //------------------------------------------------------------------
118 // *OH + *OH -> H2O2
119 reactionData = new G4DNAMolecularReactionData(0.55e10 * (1e-3 * m3 / (mole * s)), OH, OH);
120 reactionData->AddProduct(H2O2);
121 pReactionTable->SetReaction(reactionData);
122 //------------------------------------------------------------------
123 // e_aq + *OH -> OH-
124 reactionData = new G4DNAMolecularReactionData(2.95e10 * (1e-3 * m3 / (mole * s)), e_aq, OH);
125 reactionData->AddProduct(OHm);
126 pReactionTable->SetReaction(reactionData);
127 //------------------------------------------------------------------
128 // e_aq + H2O2 -> OH- + *OH
129 reactionData = new G4DNAMolecularReactionData(1.10e10 * (1e-3 * m3 / (mole * s)), e_aq, H2O2);
130 reactionData->AddProduct(OHm);
131 reactionData->AddProduct(OH);
132 pReactionTable->SetReaction(reactionData);
133 //------------------------------------------------------------------
134 // e_aq + H3O+ -> H* + H2O
135 reactionData = new G4DNAMolecularReactionData(2.11e10 * (1e-3 * m3 / (mole * s)), e_aq, H3Op);
136 reactionData->AddProduct(H);
137 pReactionTable->SetReaction(reactionData);
138
139 // extended
140 //------------------------------------------------------------------
141 // H + O- -> OH-
142 reactionData = new G4DNAMolecularReactionData(2.00e10 * (1e-3 * m3 / (mole * s)), H, Om);
143 reactionData->AddProduct(OHm);
144 pReactionTable->SetReaction(reactionData);
145 //------------------------------------------------------------------
146 // H3O+ + O3- -> OH + O2
147 reactionData = new G4DNAMolecularReactionData(9.0e10 * (1e-3 * m3 / (mole * s)), H3Op, O3m);
148 reactionData->AddProduct(OH);
149 reactionData->AddProduct(O2); // add to Scavenger
150 pReactionTable->SetReaction(reactionData);
151 //------------------------------------------------------------------
152 // H + HO2 -> H2O2
153 reactionData = new G4DNAMolecularReactionData(1.00e10 * (1e-3 * m3 / (mole * s)), H, HO2);
154 reactionData->AddProduct(H2O2);
155 pReactionTable->SetReaction(reactionData);
156 //------------------------------------------------------------------
157 // H + O2- -> HO2-
158 reactionData = new G4DNAMolecularReactionData(1.00e10 * (1e-3 * m3 / (mole * s)), H, O2m);
159 reactionData->AddProduct(HO2m);
160 pReactionTable->SetReaction(reactionData);
161 //------------------------------------------------------------------
162 // OH + O2- -> O2 + OH-
163 reactionData = new G4DNAMolecularReactionData(1.07e10 * (1e-3 * m3 / (mole * s)), OH, O2m);
164 reactionData->AddProduct(O2); // added to Scavenger
165 reactionData->AddProduct(OHm);
166 pReactionTable->SetReaction(reactionData);
167 //------------------------------------------------------------------
168 // e_aq + O2- -> H2O2 + OH- + OH-
169 reactionData = new G4DNAMolecularReactionData(1.3e10 * (1e-3 * m3 / (mole * s)), e_aq, O2m);
170 reactionData->AddProduct(H2O2);
171 reactionData->AddProduct(OHm);
172 reactionData->AddProduct(OHm);
173 pReactionTable->SetReaction(reactionData);
174 //------------------------------------------------------------------
175 // e_aq + HO2- -> O- + OH-
176 reactionData = new G4DNAMolecularReactionData(3.51e9 * (1e-3 * m3 / (mole * s)), e_aq, HO2m);
177 reactionData->AddProduct(Om);
178 reactionData->AddProduct(OHm);
179 pReactionTable->SetReaction(reactionData);
180 //------------------------------------------------------------------
181 // e_aq + O- -> OH- + OH-
182 reactionData = new G4DNAMolecularReactionData(2.31e10 * (1e-3 * m3 / (mole * s)), e_aq, Om);
183 reactionData->AddProduct(OHm);
184 reactionData->AddProduct(OHm);
185 pReactionTable->SetReaction(reactionData);
186 //------------------------------------------------------------------
187 // H3O+ + O2- -> HO2
188 reactionData = new G4DNAMolecularReactionData(4.78e10 * (1e-3 * m3 / (mole * s)), H3Op, O2m);
189 reactionData->AddProduct(HO2);
190 pReactionTable->SetReaction(reactionData);
191 //------------------------------------------------------------------
192 // H3O+ + HO2- -> H2O2
193 reactionData = new G4DNAMolecularReactionData(4.78e10 * (1e-3 * m3 / (mole * s)), H3Op, HO2m);
194 reactionData->AddProduct(H2O2);
195 pReactionTable->SetReaction(reactionData);
196 //------------------------------------------------------------------
197 // H3O+ + O- -> OH
198 reactionData = new G4DNAMolecularReactionData(4.78e10 * (1e-3 * m3 / (mole * s)), H3Op, Om);
199 reactionData->AddProduct(OH);
200 pReactionTable->SetReaction(reactionData);
201 //------------------------------------------------------------------
202 // eaq + HO2 -> HO2-
203 reactionData = new G4DNAMolecularReactionData(1.29e10 * (1e-3 * m3 / (mole * s)), e_aq, HO2);
204 reactionData->AddProduct(HO2m);
205 pReactionTable->SetReaction(reactionData);
206 //------------------------------------------------------------------
207 // OH + OH- -> O-
208 reactionData = new G4DNAMolecularReactionData(1.27e10 * (1e-3 * m3 / (mole * s)), OH, OHm);
209 reactionData->AddProduct(Om);
210 pReactionTable->SetReaction(reactionData);
211 //------------------------------------------------------------------
212 // OH + HO2 -> O2
213 reactionData = new G4DNAMolecularReactionData(7.90e9 * (1e-3 * m3 / (mole * s)), OH, HO2);
214 reactionData->AddProduct(O2); // added to Scavenger
215 pReactionTable->SetReaction(reactionData);
216 //------------------------------------------------------------------
217 // OH + HO2- -> HO2 + OH-
218 reactionData = new G4DNAMolecularReactionData(8.32e9 * (1e-3 * m3 / (mole * s)), OH, HO2m);
219 reactionData->AddProduct(HO2);
220 reactionData->AddProduct(OHm);
221 pReactionTable->SetReaction(reactionData);
222 //------------------------------------------------------------------
223 // OH + O- -> HO2-
224 reactionData = new G4DNAMolecularReactionData(1.00e9 * (1e-3 * m3 / (mole * s)), OH, Om);
225 reactionData->AddProduct(HO2m);
226 pReactionTable->SetReaction(reactionData);
227 //------------------------------------------------------------------
228 // OH + O3- -> O2- + HO2
229 reactionData = new G4DNAMolecularReactionData(8.50e9 * (1e-3 * m3 / (mole * s)), OH, O3m);
230 reactionData->AddProduct(O2m);
231 reactionData->AddProduct(HO2);
232 pReactionTable->SetReaction(reactionData);
233 //------------------------------------------------------------------
234 // OH- + HO2 -> O2-
235 reactionData = new G4DNAMolecularReactionData(1.27e10 * (1e-3 * m3 / (mole * s)), OHm,
236 HO2); // Frongillo 1.27e10
237 reactionData->AddProduct(O2m);
238 pReactionTable->SetReaction(reactionData);
239 //------------------------------------------------------------------
240 // H2O2 + OH- -> HO2-
241 reactionData = new G4DNAMolecularReactionData(1.3e10 * (1e-3 * m3 / (mole * s)), H2O2,
242 OHm); // Elliot 1.3e10, Plante 4.71e8
243 reactionData->AddProduct(HO2m);
244 pReactionTable->SetReaction(reactionData);
245 //------------------------------------------------------------------
246 // H2O2 + O- -> HO2 + OH-
247 reactionData = new G4DNAMolecularReactionData(5.55e8 * (1e-3 * m3 / (mole * s)), H2O2, Om);
248 reactionData->AddProduct(HO2);
249 reactionData->AddProduct(OHm);
250 pReactionTable->SetReaction(reactionData);
251 //------------------------------------------------------------------
252 // H2 + O- -> H + OH-
253 reactionData = new G4DNAMolecularReactionData(1.21e8 * (1e-3 * m3 / (mole * s)), H2, Om);
254 reactionData->AddProduct(H);
255 reactionData->AddProduct(OHm);
256 pReactionTable->SetReaction(reactionData);
257 //------------------------------------------------------------------
258 // O2- + O- -> O2 + OH- + OH-
259 reactionData = new G4DNAMolecularReactionData(6.00e8 * (1e-3 * m3 / (mole * s)), O2m, Om);
260 reactionData->AddProduct(O2);
261 reactionData->AddProduct(OHm);
262 reactionData->AddProduct(OHm);
263 pReactionTable->SetReaction(reactionData);
264 //------------------------------------------------------------------
265 // HO2- + O- -> O2- + OH-
266 reactionData = new G4DNAMolecularReactionData(3.50e8 * (1e-3 * m3 / (mole * s)), HO2m, Om);
267 reactionData->AddProduct(O2m);
268 reactionData->AddProduct(OHm);
269 pReactionTable->SetReaction(reactionData);
270 //------------------------------------------------------------------
271 // O- + O- -> H2O2 + OH- + OH-
272 reactionData = new G4DNAMolecularReactionData(1.00e8 * (1e-3 * m3 / (mole * s)), Om, Om);
273 reactionData->AddProduct(H2O2);
274 reactionData->AddProduct(OHm);
275 reactionData->AddProduct(OHm);
276 pReactionTable->SetReaction(reactionData);
277 //------------------------------------------------------------------
278 // O- + O3- -> O2- + O2-
279 reactionData = new G4DNAMolecularReactionData(7.00e8 * (1e-3 * m3 / (mole * s)), Om, O3m);
280 reactionData->AddProduct(O2m);
281 reactionData->AddProduct(O2m);
282 pReactionTable->SetReaction(reactionData);
283 //------------------------------------------------------------------
284 // H + OH- -> eaq-
285 reactionData = new G4DNAMolecularReactionData(2.51e7 * (1e-3 * m3 / (mole * s)), H, OHm);
286 reactionData->AddProduct(e_aq);
287 pReactionTable->SetReaction(reactionData);
288 //------------------------------------------------------------------
289 // H + H2O2 -> OH
290 reactionData = new G4DNAMolecularReactionData(3.50e7 * (1e-3 * m3 / (mole * s)), H, H2O2);
291 reactionData->AddProduct(OH);
292 pReactionTable->SetReaction(reactionData);
293 //------------------------------------------------------------------
294 // OH + H2O2 -> HO2
295 reactionData = new G4DNAMolecularReactionData(2.88e7 * (1e-3 * m3 / (mole * s)), OH, H2O2);
296 reactionData->AddProduct(HO2);
297 pReactionTable->SetReaction(reactionData);
298 //------------------------------------------------------------------
299 // OH + H2 -> H
300 reactionData = new G4DNAMolecularReactionData(3.28e7 * (1e-3 * m3 / (mole * s)), OH, H2);
301 reactionData->AddProduct(H);
302 pReactionTable->SetReaction(reactionData);
303 //------------------------------------------------------------------
304 // HO2 + HO2 -> H2O2 + O2
305 reactionData = new G4DNAMolecularReactionData(9.80e5 * (1e-3 * m3 / (mole * s)), HO2, HO2);
306 reactionData->AddProduct(H2O2);
307 reactionData->AddProduct(O2);
308 pReactionTable->SetReaction(reactionData);
309 //------------------------------------------------------------------
310 // HO2 + O2- -> HO2- + O2 +
311 reactionData = new G4DNAMolecularReactionData(9.70e7 * (1e-3 * m3 / (mole * s)), HO2, O2m);
312 reactionData->AddProduct(HO2m);
313 reactionData->AddProduct(O2);
314 pReactionTable->SetReaction(reactionData);
315 //------------------------------------------------------------------
316 // hoang added. this must be rare
317 // O2- + O2- -> H2O2 + O2 + 2 OH-
318 reactionData = new G4DNAMolecularReactionData(1.0e2 * (1e-3 * m3 / (mole * s)), O2m, O2m);
319 reactionData->AddProduct(H2O2);
320 reactionData->AddProduct(O2);
321 reactionData->AddProduct(OHm);
322 reactionData->AddProduct(OHm);
323 pReactionTable->SetReaction(reactionData);
324 }
325 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
326