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26 /*
27 * G4EmDNAChemistry_option3.cc
28 *
29 * Created on: Jul 23, 2019
30 * Author: W. G. Shin
31 * J. Ramos-Mendez and B. Faddegon
32 * Updated: Hoang Tran : add SBS and IRT_syn models
33 */
34
35 #include "G4EmDNAChemistry_option3.hh"
36 #include "G4SystemOfUnits.hh"
37 #include "G4DNAWaterDissociationDisplacer.hh"
38 #include "G4DNAChemistryManager.hh"
39 #include "G4ProcessManager.hh"
40 // *** Processes and models for Geant4-DNA
41
42 #include "G4DNAElectronSolvation.hh"
43
44 #include "G4DNAVibExcitation.hh"
45 #include "G4DNASancheExcitationModel.hh"
46 #include "G4DNAMolecularDissociation.hh"
47 #include "G4DNABrownianTransportation.hh"
48 #include "G4DNAMolecularReactionTable.hh"
49 #include "G4DNAMolecularStepByStepModel.hh"
50 #include "G4DNAMolecularIRTModel.hh"
51 #include "G4DNAIndependentReactionTimeModel.hh"
52 #include "G4VDNAReactionModel.hh"
53 #include "G4DNAIRT.hh"
54 #include "G4DNAElectronHoleRecombination.hh"
55 // particles
56 #include "G4Electron.hh"
57 #include "G4MoleculeTable.hh"
58 #include "G4H2O.hh"
59 #include "G4PhysicsListHelper.hh"
60
61 /****/
62 #include "G4DNAMoleculeEncounterStepper.hh"
63 #include "G4ProcessTable.hh"
64 #include "G4MolecularConfiguration.hh"
65 /****/
66 // factory
67 #include "G4PhysicsConstructorFactory.hh"
68 #include "G4ChemDissociationChannels_option1.hh"
69 //Parameter
70 #include "G4EmParameters.hh"
71
72 G4_DECLARE_PHYSCONSTR_FACTORY(G4EmDNAChemistry_option3);
73
74 G4EmDNAChemistry_option3::G4EmDNAChemistry_option3() :
75 G4VUserChemistryList(true)
76 {
77 G4DNAChemistryManager::Instance()->SetChemistryList(this);
78 }
79
80 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
81
82 void G4EmDNAChemistry_option3::ConstructMolecule()
83 {
84 G4ChemDissociationChannels_option1::ConstructMolecule();
85 }
86
87 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
88
89 void G4EmDNAChemistry_option3::ConstructDissociationChannels()
90 {
91 G4ChemDissociationChannels_option1::ConstructDissociationChannels();
92 }
93
94 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
95
96 void G4EmDNAChemistry_option3::ConstructReactionTable(G4DNAMolecularReactionTable*
97 theReactionTable)
98 {
99 auto model = G4EmParameters::Instance()->GetTimeStepModel();
100 //-----------------------------------
101 //Get the molecular configuration
102 G4MolecularConfiguration* OH =
103 G4MoleculeTable::Instance()->GetConfiguration("°OH");
104 G4MolecularConfiguration* OHm =
105 G4MoleculeTable::Instance()->GetConfiguration("OHm");
106 G4MolecularConfiguration* e_aq =
107 G4MoleculeTable::Instance()->GetConfiguration("e_aq");
108 G4MolecularConfiguration* H2 =
109 G4MoleculeTable::Instance()->GetConfiguration("H2");
110 G4MolecularConfiguration* H3Op =
111 G4MoleculeTable::Instance()->GetConfiguration("H3Op");
112 G4MolecularConfiguration* H =
113 G4MoleculeTable::Instance()->GetConfiguration("H");
114 G4MolecularConfiguration* H2O2 =
115 G4MoleculeTable::Instance()->GetConfiguration("H2O2");
116 G4MolecularConfiguration* HO2 =
117 G4MoleculeTable::Instance()->GetConfiguration("HO2°");
118 G4MolecularConfiguration* HO2m =
119 G4MoleculeTable::Instance()->GetConfiguration("HO2m");
120 G4MolecularConfiguration* O =
121 G4MoleculeTable::Instance()->GetConfiguration("Oxy");
122 G4MolecularConfiguration* Om =
123 G4MoleculeTable::Instance()->GetConfiguration("Om");
124 G4MolecularConfiguration* O2 =
125 G4MoleculeTable::Instance()->GetConfiguration("O2");
126 G4MolecularConfiguration* O2m =
127 G4MoleculeTable::Instance()->GetConfiguration("O2m");
128 G4MolecularConfiguration* O3 =
129 G4MoleculeTable::Instance()->GetConfiguration("O3");
130 G4MolecularConfiguration* O3m =
131 G4MoleculeTable::Instance()->GetConfiguration("O3m");
132
133 G4MolecularConfiguration* H2OB =
134 G4MoleculeTable::Instance()->GetConfiguration("H2O(B)");
135 G4MolecularConfiguration* H3OpB =
136 G4MoleculeTable::Instance()->GetConfiguration("H3Op(B)");
137 G4MolecularConfiguration* OHmB =
138 G4MoleculeTable::Instance()->GetConfiguration("OHm(B)");
139
140 G4MolecularConfiguration* None =
141 G4MoleculeTable::Instance()->GetConfiguration("NoneM");
142
143 // Type I //
144 //------------------------------------------------------------------
145 // *H + *H -> H2
146 G4DNAMolecularReactionData* reactionData = new G4DNAMolecularReactionData(
147 0.503e10 * (1e-3 * m3 / (mole * s)), H, H);
148 reactionData->AddProduct(H2);
149 theReactionTable->SetReaction(reactionData);
150 //------------------------------------------------------------------
151 // e_aq + H* + H2O -> H2 + OH-
152 reactionData = new G4DNAMolecularReactionData(
153 2.50e10 * (1e-3 * m3 / (mole * s)), e_aq, H);
154 reactionData->AddProduct(OHm);
155 reactionData->AddProduct(H2);
156 theReactionTable->SetReaction(reactionData);
157
158 // H + O(3p) -> OH
159 reactionData = new G4DNAMolecularReactionData(
160 2.02e10 * (1e-3 * m3 / (mole * s)), H, O);
161 reactionData->AddProduct(OH);
162 theReactionTable->SetReaction(reactionData);
163 //------------------------------------------------------------------
164 // H + O- -> OH-
165 reactionData = new G4DNAMolecularReactionData(
166 2.00e10 * (1e-3 * m3 / (mole * s)), H, Om);
167 reactionData->AddProduct(OHm);
168 theReactionTable->SetReaction(reactionData);
169 //------------------------------------------------------------------
170 // OH + O(3p) -> HO2
171 reactionData = new G4DNAMolecularReactionData(
172 2.02e10 * (1e-3 * m3 / (mole * s)), OH, O);
173 reactionData->AddProduct(HO2);
174 theReactionTable->SetReaction(reactionData);
175 //------------------------------------------------------------------
176 // HO2 + O(3p) -> O2
177 reactionData = new G4DNAMolecularReactionData(
178 2.02e10 * (1e-3 * m3 / (mole * s)), HO2, O);
179 reactionData->AddProduct(O2);
180 reactionData->AddProduct(OH);
181 theReactionTable->SetReaction(reactionData);
182 //------------------------------------------------------------------
183 // O(3p) + O(3p) -> O2
184 reactionData = new G4DNAMolecularReactionData(
185 2.20e10 * (1e-3 * m3 / (mole * s)), O, O);
186 reactionData->AddProduct(O2);
187 theReactionTable->SetReaction(reactionData);
188
189 // Type III //
190 //------------------------------------------------------------------
191 // e_aq + e_aq + 2H2O -> H2 + 2OH-
192 reactionData = new G4DNAMolecularReactionData(
193 0.636e10 * (1e-3 * m3 / (mole * s)), e_aq, e_aq);
194 reactionData->AddProduct(OHm);
195 reactionData->AddProduct(OHm);
196 reactionData->AddProduct(H2);
197 theReactionTable->SetReaction(reactionData);
198 //------------------------------------------------------------------
199 // H3O+ + OH- -> 2H2O
200 reactionData = new G4DNAMolecularReactionData(
201 1.13e11 * (1e-3 * m3 / (mole * s)), H3Op, OHm);
202 theReactionTable->SetReaction(reactionData);
203 //------------------------------------------------------------------
204 // H3O+ + O3- -> OH + O2
205 reactionData = new G4DNAMolecularReactionData(
206 9.0e10 * (1e-3 * m3 / (mole * s)), H3Op, O3m);
207 reactionData->AddProduct(OH);
208 reactionData->AddProduct(O2);
209 theReactionTable->SetReaction(reactionData);
210
211 // Type II //
212
213 //------------------------------------------------------------------
214 // *OH + *H -> H2O
215 reactionData = new G4DNAMolecularReactionData(
216 1.55e10 * (1e-3 * m3 / (mole * s)), OH, H);
217 SetReactionType(reactionData,model);//partially diffusion-controlled
218 theReactionTable->SetReaction(reactionData);
219 //------------------------------------------------------------------
220 // H + H2O2 -> OH
221 reactionData = new G4DNAMolecularReactionData(
222 3.50e7 * (1e-3 * m3 / (mole * s)), H, H2O2);
223 reactionData->AddProduct(OH);
224 SetReactionType(reactionData,model);//partially diffusion-controlled
225 theReactionTable->SetReaction(reactionData);
226 //------------------------------------------------------------------
227 // H + OH- -> eaq-
228 reactionData = new G4DNAMolecularReactionData(
229 2.51e7 * (1e-3 * m3 / (mole * s)), H, OHm);
230 reactionData->AddProduct(e_aq);
231 SetReactionType(reactionData,model);//partially diffusion-controlled
232 theReactionTable->SetReaction(reactionData);
233 //------------------------------------------------------------------
234 // H + O2 -> HO2
235 reactionData = new G4DNAMolecularReactionData(
236 2.10e10 * (1e-3 * m3 / (mole * s)), H, O2);
237 reactionData->AddProduct(HO2);
238 SetReactionType(reactionData,model);//partially diffusion-controlled
239 theReactionTable->SetReaction(reactionData);
240 //------------------------------------------------------------------
241 // H + HO2 -> H2O2
242 reactionData = new G4DNAMolecularReactionData(
243 1.00e10 * (1e-3 * m3 / (mole * s)), H, HO2);
244 reactionData->AddProduct(H2O2);
245 SetReactionType(reactionData,model);//partially diffusion-controlled
246 theReactionTable->SetReaction(reactionData);
247 //------------------------------------------------------------------
248 // H + O2- -> HO2-
249 reactionData = new G4DNAMolecularReactionData(
250 1.00e10 * (1e-3 * m3 / (mole * s)), H, O2m);
251 reactionData->AddProduct(HO2m);
252 SetReactionType(reactionData,model);//partially diffusion-controlled
253 theReactionTable->SetReaction(reactionData);
254 //------------------------------------------------------------------
255 // *OH + *OH -> H2O2
256 reactionData = new G4DNAMolecularReactionData(
257 0.55e10 * (1e-3 * m3 / (mole * s)), OH, OH);
258 reactionData->AddProduct(H2O2);
259 SetReactionType(reactionData,model);//partially diffusion-controlled
260 theReactionTable->SetReaction(reactionData);
261 //------------------------------------------------------------------
262 // OH + H2O2 -> HO2
263 reactionData = new G4DNAMolecularReactionData(
264 2.88e7 * (1e-3 * m3 / (mole * s)), OH, H2O2);
265 reactionData->AddProduct(HO2);
266 SetReactionType(reactionData,model);//partially diffusion-controlled
267 theReactionTable->SetReaction(reactionData);
268 //------------------------------------------------------------------
269 // OH + H2 -> H
270 reactionData = new G4DNAMolecularReactionData(
271 3.28e7 * (1e-3 * m3 / (mole * s)), OH, H2);
272 reactionData->AddProduct(H);
273 SetReactionType(reactionData,model);//partially diffusion-controlled
274 theReactionTable->SetReaction(reactionData);
275 //------------------------------------------------------------------
276 // e_aq + *OH -> OH-
277 reactionData = new G4DNAMolecularReactionData(
278 2.95e10 * (1e-3 * m3 / (mole * s)), e_aq, OH);
279 reactionData->AddProduct(OHm);
280 SetReactionType(reactionData,model);//partially diffusion-controlled
281 theReactionTable->SetReaction(reactionData);
282 //------------------------------------------------------------------
283 // OH + OH- -> O-
284 reactionData = new G4DNAMolecularReactionData(
285 6.30e9 * (1e-3 * m3 / (mole * s)), OH, OHm);
286 reactionData->AddProduct(Om);
287 SetReactionType(reactionData,model);//partially diffusion-controlled
288 theReactionTable->SetReaction(reactionData);
289 //------------------------------------------------------------------
290 // OH + HO2 -> O2
291 reactionData = new G4DNAMolecularReactionData(
292 7.90e9 * (1e-3 * m3 / (mole * s)), OH, HO2);
293 reactionData->AddProduct(O2);
294 SetReactionType(reactionData,model);//partially diffusion-controlled
295 theReactionTable->SetReaction(reactionData);
296 //------------------------------------------------------------------
297 // OH + O2- -> O2 + OH-
298 reactionData = new G4DNAMolecularReactionData(
299 1.07e10 * (1e-3 * m3 / (mole * s)), OH, O2m);
300 reactionData->AddProduct(O2);
301 reactionData->AddProduct(OHm);
302 SetReactionType(reactionData,model);//partially diffusion-controlled
303 theReactionTable->SetReaction(reactionData);
304 //------------------------------------------------------------------
305 // OH + HO2- -> HO2 + OH-
306 reactionData = new G4DNAMolecularReactionData(
307 8.32e9 * (1e-3 * m3 / (mole * s)), OH, HO2m);
308 reactionData->AddProduct(HO2);
309 reactionData->AddProduct(OHm);
310 SetReactionType(reactionData,model);//partially diffusion-controlled
311 theReactionTable->SetReaction(reactionData);
312 //------------------------------------------------------------------
313 // OH + O- -> HO2-
314 reactionData = new G4DNAMolecularReactionData(
315 1.00e9 * (1e-3 * m3 / (mole * s)), OH, Om);
316 reactionData->AddProduct(HO2m);
317 SetReactionType(reactionData,model);//partially diffusion-controlled
318 theReactionTable->SetReaction(reactionData);
319 //------------------------------------------------------------------
320 // OH + O3- -> O2- + HO2
321 reactionData = new G4DNAMolecularReactionData(
322 8.50e9 * (1e-3 * m3 / (mole * s)), OH, O3m);
323 reactionData->AddProduct(O2m);
324 reactionData->AddProduct(HO2);
325 SetReactionType(reactionData,model);//partially diffusion-controlled
326 theReactionTable->SetReaction(reactionData);
327 //------------------------------------------------------------------
328 // e_aq + H2O2 -> OH- + *OH
329 reactionData = new G4DNAMolecularReactionData(
330 1.10e10 * (1e-3 * m3 / (mole * s)), e_aq, H2O2);
331 reactionData->AddProduct(OHm);
332 reactionData->AddProduct(OH);
333 SetReactionType(reactionData,model);//partially diffusion-controlled
334 theReactionTable->SetReaction(reactionData);
335 //------------------------------------------------------------------
336 // H2O2 + OH- -> HO2-
337 reactionData = new G4DNAMolecularReactionData(
338 4.71e8 * (1e-3 * m3 / (mole * s)), H2O2, OHm);
339 reactionData->AddProduct(HO2m);
340 SetReactionType(reactionData,model);//partially diffusion-controlled
341 theReactionTable->SetReaction(reactionData);
342 //------------------------------------------------------------------
343 // H2O2 + O(3p) -> HO2 + OH
344 reactionData = new G4DNAMolecularReactionData(
345 1.60e9 * (1e-3 * m3 / (mole * s)), H2O2, O);
346 reactionData->AddProduct(HO2);
347 reactionData->AddProduct(OH);
348 SetReactionType(reactionData,model);//partially diffusion-controlled
349 theReactionTable->SetReaction(reactionData);
350 //------------------------------------------------------------------
351 // H2O2 + O- -> HO2 + OH-
352 reactionData = new G4DNAMolecularReactionData(
353 5.55e8 * (1e-3 * m3 / (mole * s)), H2O2, Om);
354 reactionData->AddProduct(HO2);
355 reactionData->AddProduct(OHm);
356 SetReactionType(reactionData,model);//partially diffusion-controlled
357 theReactionTable->SetReaction(reactionData);
358 //------------------------------------------------------------------
359 // H2 + O(3p) -> H + OH
360 reactionData = new G4DNAMolecularReactionData(
361 4.77e3 * (1e-3 * m3 / (mole * s)), H2, O);
362 reactionData->AddProduct(H);
363 reactionData->AddProduct(OH);
364 SetReactionType(reactionData,model);//partially diffusion-controlled
365 theReactionTable->SetReaction(reactionData);
366 //------------------------------------------------------------------
367 // H2 + O- -> H + OH-
368 reactionData = new G4DNAMolecularReactionData(
369 1.21e8 * (1e-3 * m3 / (mole * s)), H2, Om);
370 reactionData->AddProduct(H);
371 reactionData->AddProduct(OHm);
372 SetReactionType(reactionData,model);//partially diffusion-controlled
373 theReactionTable->SetReaction(reactionData);
374 //------------------------------------------------------------------
375 // eaq- + O2 -> O2-
376 reactionData = new G4DNAMolecularReactionData(
377 1.74e10 * (1e-3 * m3 / (mole * s)), e_aq, O2);
378 reactionData->AddProduct(O2m);
379 SetReactionType(reactionData,model);//partially diffusion-controlled
380 theReactionTable->SetReaction(reactionData);
381 //------------------------------------------------------------------
382 // eaq + HO2 -> HO2-
383 reactionData = new G4DNAMolecularReactionData(
384 1.29e10 * (1e-3 * m3 / (mole * s)), e_aq, HO2);
385 reactionData->AddProduct(HO2m);
386 SetReactionType(reactionData,model);//partially diffusion-controlled
387 theReactionTable->SetReaction(reactionData);
388 //------------------------------------------------------------------
389 // OH- + HO2 -> O2-
390 reactionData = new G4DNAMolecularReactionData(
391 6.30e9 * (1e-3 * m3 / (mole * s)), OHm, HO2);
392 reactionData->AddProduct(O2m);
393 SetReactionType(reactionData,model);//partially diffusion-controlled
394 theReactionTable->SetReaction(reactionData);
395 //------------------------------------------------------------------
396 // OH- + O(3p) -> HO2-
397 reactionData = new G4DNAMolecularReactionData(
398 4.20e8 * (1e-3 * m3 / (mole * s)), OHm, O);
399 reactionData->AddProduct(HO2m);
400 SetReactionType(reactionData,model);//partially diffusion-controlled
401 theReactionTable->SetReaction(reactionData);
402 //------------------------------------------------------------------
403 // O2 + O(3p) -> O3
404 reactionData = new G4DNAMolecularReactionData(
405 4.00e9 * (1e-3 * m3 / (mole * s)), O2, O);
406 reactionData->AddProduct(O3);
407 SetReactionType(reactionData,model);//partially diffusion-controlled
408 theReactionTable->SetReaction(reactionData);
409 //------------------------------------------------------------------
410 // O2 + O- -> O3-
411 reactionData = new G4DNAMolecularReactionData(
412 3.70e9 * (1e-3 * m3 / (mole * s)), O2, Om);
413 reactionData->AddProduct(O3m);
414 SetReactionType(reactionData,model);//partially diffusion-controlled
415 theReactionTable->SetReaction(reactionData);
416 //------------------------------------------------------------------
417 // HO2 + HO2 -> H2O2 + O2
418 reactionData = new G4DNAMolecularReactionData(
419 9.80e5 * (1e-3 * m3 / (mole * s)), HO2, HO2);
420 reactionData->AddProduct(H2O2);
421 reactionData->AddProduct(O2);
422 SetReactionType(reactionData,model);//partially diffusion-controlled
423 theReactionTable->SetReaction(reactionData);
424 //------------------------------------------------------------------
425 // HO2 + O2- -> HO2- + O2
426 reactionData = new G4DNAMolecularReactionData(
427 9.70e7 * (1e-3 * m3 / (mole * s)), HO2, O2m);
428 reactionData->AddProduct(HO2m);
429 reactionData->AddProduct(O2);
430 SetReactionType(reactionData,model);//partially diffusion-controlled
431 theReactionTable->SetReaction(reactionData);
432 //------------------------------------------------------------------
433 // HO2- + O(3p) -> O2- + OH
434 reactionData = new G4DNAMolecularReactionData(
435 5.30e9 * (1e-3 * m3 / (mole * s)), HO2m, O);
436 reactionData->AddProduct(O2m);
437 reactionData->AddProduct(OH);
438 SetReactionType(reactionData,model);//partially diffusion-controlled
439 theReactionTable->SetReaction(reactionData);
440
441 // Type IV //
442 //------------------------------------------------------------------
443 // e_aq + H3O+ -> H* + H2O
444 reactionData = new G4DNAMolecularReactionData(
445 2.11e10 * (1e-3 * m3 / (mole * s)), e_aq, H3Op);
446 reactionData->AddProduct(H);
447 SetReactionType(reactionData,model);//partially diffusion-controlled
448 theReactionTable->SetReaction(reactionData);
449 //------------------------------------------------------------------
450 // e_aq + O2- -> H2O2 + OH- + OH-
451 reactionData = new G4DNAMolecularReactionData(
452 1.29e10 * (1e-3 * m3 / (mole * s)), e_aq, O2m);
453 reactionData->AddProduct(H2O2);
454 reactionData->AddProduct(OHm);
455 reactionData->AddProduct(OHm);
456 SetReactionType(reactionData,model);//partially diffusion-controlled
457 theReactionTable->SetReaction(reactionData);
458 //------------------------------------------------------------------
459 // e_aq + HO2- -> O- + OH-
460 reactionData = new G4DNAMolecularReactionData(
461 3.51e9 * (1e-3 * m3 / (mole * s)), e_aq, HO2m);
462 reactionData->AddProduct(Om);
463 reactionData->AddProduct(OHm);
464 SetReactionType(reactionData,model);//partially diffusion-controlled
465 theReactionTable->SetReaction(reactionData);
466 //------------------------------------------------------------------
467 // e_aq + O- -> OH- + OH-
468 reactionData = new G4DNAMolecularReactionData(
469 2.31e10 * (1e-3 * m3 / (mole * s)), e_aq, Om);
470 reactionData->AddProduct(OHm);
471 reactionData->AddProduct(OHm);
472 SetReactionType(reactionData,model);//partially diffusion-controlled
473 theReactionTable->SetReaction(reactionData);
474 //------------------------------------------------------------------
475 // H3O+ + O2- -> HO2
476 reactionData = new G4DNAMolecularReactionData(
477 4.78e10 * (1e-3 * m3 / (mole * s)), H3Op, O2m);
478 reactionData->AddProduct(HO2);
479 SetReactionType(reactionData,model);//partially diffusion-controlled
480 theReactionTable->SetReaction(reactionData);
481 //------------------------------------------------------------------
482 // H3O+ + HO2- -> H2O2
483 reactionData = new G4DNAMolecularReactionData(
484 5.00e10 * (1e-3 * m3 / (mole * s)), H3Op, HO2m);
485 reactionData->AddProduct(H2O2);
486 SetReactionType(reactionData,model);//partially diffusion-controlled
487 theReactionTable->SetReaction(reactionData);
488 //------------------------------------------------------------------
489 // H3O+ + O- -> OH
490 reactionData = new G4DNAMolecularReactionData(
491 4.78e10 * (1e-3 * m3 / (mole * s)), H3Op, Om);
492 reactionData->AddProduct(OH);
493 SetReactionType(reactionData,model);//partially diffusion-controlled
494 theReactionTable->SetReaction(reactionData);
495 //------------------------------------------------------------------
496 // O2- + O- -> O2 + OH- + OH-
497 reactionData = new G4DNAMolecularReactionData(
498 6.00e8 * (1e-3 * m3 / (mole * s)), O2m, Om);
499 reactionData->AddProduct(O2);
500 reactionData->AddProduct(OHm);
501 reactionData->AddProduct(OHm);
502 SetReactionType(reactionData,model);//partially diffusion-controlled
503 theReactionTable->SetReaction(reactionData);
504 //------------------------------------------------------------------
505 // HO2- + O- -> O2- + OH-
506 reactionData = new G4DNAMolecularReactionData(
507 3.50e8 * (1e-3 * m3 / (mole * s)), HO2m, Om);
508 reactionData->AddProduct(O2m);
509 reactionData->AddProduct(OHm);
510 SetReactionType(reactionData,model);//partially diffusion-controlled
511 theReactionTable->SetReaction(reactionData);
512 //------------------------------------------------------------------
513 // O- + O- -> H2O2 + OH- + OH-
514 reactionData = new G4DNAMolecularReactionData(
515 1.00e8 * (1e-3 * m3 / (mole * s)), Om, Om);
516 reactionData->AddProduct(H2O2);
517 reactionData->AddProduct(OHm);
518 reactionData->AddProduct(OHm);
519 SetReactionType(reactionData,model);//partially diffusion-controlled
520 theReactionTable->SetReaction(reactionData);
521 //------------------------------------------------------------------
522 // O- + O3- -> O2- + O2-
523 reactionData = new G4DNAMolecularReactionData(
524 7.00e8 * (1e-3 * m3 / (mole * s)), Om, O3m);
525 reactionData->AddProduct(O2m);
526 reactionData->AddProduct(O2m);
527 SetReactionType(reactionData,model);//partially diffusion-controlled
528 theReactionTable->SetReaction(reactionData);
529
530 // Type VI
531 // First order reaction
532 //------------------------------------------------------------------
533 // O3- -> O- + O2
534 reactionData = new G4DNAMolecularReactionData(
535 2.66e3 / s, O3m,None);
536 reactionData->AddProduct(H3Op);
537 reactionData->AddProduct(O2m);
538 theReactionTable->SetReaction(reactionData);
539
540 // Scavenging reactions
541
542 //------------------------------------------------------------------
543 // HO2 + H2O -> H3O+ + O2-
544 reactionData = new G4DNAMolecularReactionData(
545 7.15e5 / s, HO2,H2OB);
546 reactionData->AddProduct(H3Op);
547 reactionData->AddProduct(O2m);
548 theReactionTable->SetReaction(reactionData);
549 //------------------------------------------------------------------
550 // H + H2O -> eaq- + H3O+ 5.94 / s
551 reactionData = new G4DNAMolecularReactionData(
552 5.94e0 / s, H,H2OB);
553 reactionData->AddProduct(e_aq);
554 reactionData->AddProduct(H3Op);
555 theReactionTable->SetReaction(reactionData);
556 //------------------------------------------------------------------
557 // eaq- + H2O -> H + OH- 15.8 / s
558 reactionData = new G4DNAMolecularReactionData(
559 1.58e1 / s, e_aq,H2OB);
560 reactionData->AddProduct(H);
561 reactionData->AddProduct(OHm);
562 theReactionTable->SetReaction(reactionData);
563 //------------------------------------------------------------------
564 // O2- + H2O -> HO2 + OH- 0.15 / s
565 reactionData = new G4DNAMolecularReactionData(
566 1.50e-1 / s, O2m,H2OB);
567 reactionData->AddProduct(HO2);
568 reactionData->AddProduct(OHm);
569 theReactionTable->SetReaction(reactionData);
570 //------------------------------------------------------------------
571 // HO2- + H2O -> H2O2 + OH- 1.36e6 / s
572 reactionData = new G4DNAMolecularReactionData(
573 1.36e6 / s, HO2m,H2OB);
574 reactionData->AddProduct(H2O2);
575 reactionData->AddProduct(OHm);
576 theReactionTable->SetReaction(reactionData);
577 //------------------------------------------------------------------
578 // O(3p) + H2O -> OH + OH 1.90e3 / s
579 reactionData = new G4DNAMolecularReactionData(
580 1.00e3 / s, O,H2OB);
581 reactionData->AddProduct(OH);
582 reactionData->AddProduct(OH);
583 theReactionTable->SetReaction(reactionData);
584 //------------------------------------------------------------------
585 // O- + H2O -> OH + OH- 1.36e6 / s
586 reactionData = new G4DNAMolecularReactionData(
587 1.36e6 / s, Om,H2OB);
588 reactionData->AddProduct(OH);
589 reactionData->AddProduct(OHm);
590 theReactionTable->SetReaction(reactionData);
591 //------------------------------------------------------------------
592 // eaq- + H3O+(B) -> H + H2O 2.09e3 / s
593 reactionData = new G4DNAMolecularReactionData(
594 2.09e3 / s, e_aq,H3OpB);
595 reactionData->AddProduct(H);
596 theReactionTable->SetReaction(reactionData);
597 //------------------------------------------------------------------
598 // O2- + H3O+(B) -> HO2 + H2O 4.73e3 / s
599 reactionData = new G4DNAMolecularReactionData(
600 4.73e3 / s, O2m,H3OpB);
601 reactionData->AddProduct(HO2);
602 theReactionTable->SetReaction(reactionData);
603 //------------------------------------------------------------------
604 // OH- + H3O+(B) -> 2H2O 1.11e4 / s
605 reactionData = new G4DNAMolecularReactionData(
606 1.12e4 / s, OHm,H3OpB);
607 theReactionTable->SetReaction(reactionData);
608
609 //------------------------------------------------------------------
610 // H3O+ + OH-(B) -> 2H2O 1.11e4 / s
611 // opposite description of OH- + H3O+(B) -> 2H2O
612 reactionData = new G4DNAMolecularReactionData(
613 1.12e4 / s, H3Op,OHmB);
614 theReactionTable->SetReaction(reactionData);
615 //------------------------------------------------------------------
616 // HO2- + H3O+(B) -> H2O2 + H2O 4.98e3 / s
617 reactionData = new G4DNAMolecularReactionData(
618 4.95e3 / s, HO2m,H3OpB);
619 reactionData->AddProduct(H2O2);
620 theReactionTable->SetReaction(reactionData);
621 //------------------------------------------------------------------
622 // O- + H3O+(B) -> OH + H2O 4.73e3 / s
623 reactionData = new G4DNAMolecularReactionData(
624 4.73e3 / s, Om,H3OpB);
625 reactionData->AddProduct(OH);
626 theReactionTable->SetReaction(reactionData);
627 //------------------------------------------------------------------
628 // O3- + H3O+(B) -> OH + O2 + H2O 8.91e3 / s
629 reactionData = new G4DNAMolecularReactionData(
630 8.91e3 / s, O3m,H3OpB);
631 reactionData->AddProduct(OH);
632 reactionData->AddProduct(O2);
633 theReactionTable->SetReaction(reactionData);
634 //------------------------------------------------------------------
635 // H + OH-(B) -> H2O + eaq- 2.49e3 / s
636 reactionData = new G4DNAMolecularReactionData(
637 2.48e0 / s, H,OHmB);
638 reactionData->AddProduct(e_aq);
639 theReactionTable->SetReaction(reactionData);
640 //------------------------------------------------------------------
641 // OH + OH-(B) -> O- + H2O 6.24e2 / s
642 reactionData = new G4DNAMolecularReactionData(
643 6.24e2 / s, OH,OHmB);
644 reactionData->AddProduct(Om);
645 theReactionTable->SetReaction(reactionData);
646 //------------------------------------------------------------------
647 // H2O2 + OH-(B) -> HO2- + H2O 4.66e2 / s
648 reactionData = new G4DNAMolecularReactionData(
649 4.66e1 / s, H2O2,OHmB);
650 reactionData->AddProduct(HO2m);
651 theReactionTable->SetReaction(reactionData);
652 //------------------------------------------------------------------
653 // HO2 + OH-(B) -> O2- + H2O 6.24e2 / s
654 reactionData = new G4DNAMolecularReactionData(
655 6.24e2 / s, HO2,OHmB);
656 reactionData->AddProduct(O2m);
657 theReactionTable->SetReaction(reactionData);
658 //------------------------------------------------------------------
659 // O(3p) + OH-(B) -> HO2- 4.16e1 / s
660 reactionData = new G4DNAMolecularReactionData(
661 4.16e1 / s, O,OHmB);
662 reactionData->AddProduct(HO2m);
663 theReactionTable->SetReaction(reactionData);
664 //------------------------------------------------------------------
665
666 }
667
668 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
669
670 void G4EmDNAChemistry_option3::ConstructProcess()
671 {
672 auto ChemModel = G4EmParameters::Instance()->GetTimeStepModel();
673 G4PhysicsListHelper* ph = G4PhysicsListHelper::GetPhysicsListHelper();
674
675 //===============================================================
676 // Extend vibrational to low energy
677 // Anyway, solvation of electrons is taken into account from 7.4 eV
678 // So below this threshold, for now, no accurate modeling is done
679 //
680 G4VProcess* process =
681 G4ProcessTable::GetProcessTable()->
682 FindProcess("e-_G4DNAVibExcitation", "e-");
683
684 if (process)
685 {
686 G4DNAVibExcitation* vibExcitation = (G4DNAVibExcitation*) process;
687 G4VEmModel* model = vibExcitation->EmModel();
688 G4DNASancheExcitationModel* sancheExcitationMod =
689 dynamic_cast<G4DNASancheExcitationModel*>(model);
690 if(sancheExcitationMod)
691 {
692 sancheExcitationMod->ExtendLowEnergyLimit(0.025 * eV);
693 }
694 }
695
696 //===============================================================
697 // *** Electron Solvatation ***
698 //
699 process =
700 G4ProcessTable::GetProcessTable()->
701 FindProcess("e-_G4DNAElectronSolvation", "e-");
702
703 if (process == 0)
704 {
705 ph->RegisterProcess(
706 new G4DNAElectronSolvation("e-_G4DNAElectronSolvation"),
707 G4Electron::Definition());
708 }
709
710
711 //===============================================================
712 // Define processes for molecules
713 //
714 G4MoleculeTable* theMoleculeTable = G4MoleculeTable::Instance();
715 G4MoleculeDefinitionIterator iterator =
716 theMoleculeTable->GetDefintionIterator();
717 iterator.reset();
718 while (iterator())
719 {
720 G4MoleculeDefinition* moleculeDef = iterator.value();
721
722 if (moleculeDef != G4H2O::Definition())
723 {
724 if(ChemModel != G4ChemTimeStepModel::IRT)
725 {
726 auto* brown = new G4DNABrownianTransportation();
727 ph->RegisterProcess(brown, moleculeDef);
728 }
729 }
730 else
731 {
732 moleculeDef->GetProcessManager()
733 ->AddRestProcess(new G4DNAElectronHoleRecombination(), 2);
734 auto* dissociationProcess =
735 new G4DNAMolecularDissociation("H2O_DNAMolecularDecay");
736 dissociationProcess->SetDisplacer(
737 moleculeDef, new G4DNAWaterDissociationDisplacer);
738 dissociationProcess->SetVerboseLevel(3);
739
740 moleculeDef->GetProcessManager()
741 ->AddRestProcess(dissociationProcess, 1);
742 }
743 /*
744 * Warning : end of particles and processes are needed by
745 * EM Physics builders
746 */
747 }
748
749 G4DNAChemistryManager::Instance()->Initialize();
750 }
751
752 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
753
754 void G4EmDNAChemistry_option3::ConstructTimeStepModel(G4DNAMolecularReactionTable*
755 /*reactionTable*/)
756 {
757 auto model = G4EmParameters::Instance()->GetTimeStepModel();
758 if(model == G4ChemTimeStepModel::IRT)
759 {
760 RegisterTimeStepModel(new G4DNAMolecularIRTModel(), 0);
761 }else if(model == G4ChemTimeStepModel::SBS)
762 {
763 RegisterTimeStepModel(new G4DNAMolecularStepByStepModel(), 0);
764 }else if(model == G4ChemTimeStepModel::IRT_syn)
765 {
766 RegisterTimeStepModel(new G4DNAIndependentReactionTimeModel(), 0);
767 }
768 }
769
770 void G4EmDNAChemistry_option3::SetReactionType(G4DNAMolecularReactionData* pData,
771 G4ChemTimeStepModel model)
772 {
773 if(model != G4ChemTimeStepModel::SBS) { pData->SetReactionType(1); }
774 }
775