Geant4-11
G4EmDNAChemistry_option3.cc
Go to the documentation of this file.
1//
2// ********************************************************************
3// * License and Disclaimer *
4// * *
5// * The Geant4 software is copyright of the Copyright Holders of *
6// * the Geant4 Collaboration. It is provided under the terms and *
7// * conditions of the Geant4 Software License, included in the file *
8// * LICENSE and available at http://cern.ch/geant4/license . These *
9// * include a list of copyright holders. *
10// * *
11// * Neither the authors of this software system, nor their employing *
12// * institutes,nor the agencies providing financial support for this *
13// * work make any representation or warranty, express or implied, *
14// * regarding this software system or assume any liability for its *
15// * use. Please see the license in the file LICENSE and URL above *
16// * for the full disclaimer and the limitation of liability. *
17// * *
18// * This code implementation is the result of the scientific and *
19// * technical work of the GEANT4 collaboration. *
20// * By using, copying, modifying or distributing the software (or *
21// * any work based on the software) you agree to acknowledge its *
22// * use in resulting scientific publications, and indicate your *
23// * acceptance of all terms of the Geant4 Software license. *
24// ********************************************************************
25//
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*/
33
34#include "G4EmDNAChemistry_option3.hh"
35
36#include "G4PhysicalConstants.hh"
37#include "G4SystemOfUnits.hh"
38
39#include "G4DNAWaterDissociationDisplacer.hh"
40#include "G4DNAChemistryManager.hh"
41#include "G4DNAWaterExcitationStructure.hh"
42#include "G4ProcessManager.hh"
43
44#include "G4DNAGenericIonsManager.hh"
45
46// *** Processes and models for Geant4-DNA
47
48#include "G4DNAElectronSolvation.hh"
49
50#include "G4DNAAttachment.hh"
51#include "G4DNAVibExcitation.hh"
52
53#include "G4DNAElastic.hh"
54#include "G4DNAChampionElasticModel.hh"
55#include "G4DNAScreenedRutherfordElasticModel.hh"
56#include "G4DNAUeharaScreenedRutherfordElasticModel.hh"
57
58#include "G4DNAMolecularDissociation.hh"
59#include "G4DNABrownianTransportation.hh"
60#include "G4DNAMolecularReactionTable.hh"
61
62#include "G4DNAMolecularStepByStepModel.hh"
63#include "G4DNAMolecularIRTModel.hh"
64
65#include "G4VDNAReactionModel.hh"
66#include "G4DNASmoluchowskiReactionModel.hh"
67
68#include "G4DNAIRT.hh"
69
70#include "G4DNAElectronHoleRecombination.hh"
71
72// particles
73
74#include "G4Electron.hh"
75#include "G4Proton.hh"
76#include "G4GenericIon.hh"
77
78#include "G4MoleculeTable.hh"
79#include "G4H2O.hh"
80#include "G4H2.hh"
81#include "G4Hydrogen.hh"
82#include "G4OH.hh"
83#include "G4H3O.hh"
84#include "G4Electron_aq.hh"
85
86#include "G4Oxygen.hh"
87#include "G4H2O2.hh"
88#include "G4O2.hh"
89#include "G4HO2.hh"
90#include "G4O3.hh"
91#include "G4FakeMolecule.hh"
92
93#include "G4PhysicsListHelper.hh"
94#include "G4BuilderType.hh"
95
96/****/
97#include "G4DNAMoleculeEncounterStepper.hh"
98#include "G4ProcessVector.hh"
99#include "G4ProcessTable.hh"
100#include "G4DNASecondOrderReaction.hh"
101#include "G4MolecularConfiguration.hh"
102/****/
103
104#include "G4Scheduler.hh"
105
106// factory
107#include "G4PhysicsConstructorFactory.hh"
108
109G4_DECLARE_PHYSCONSTR_FACTORY(G4EmDNAChemistry_option3);
110
111#include "G4Threading.hh"
112
113G4EmDNAChemistry_option3::G4EmDNAChemistry_option3() :
114 G4VUserChemistryList(true)
115{
116 G4DNAChemistryManager::Instance()->SetChemistryList(this);
117}
118
119//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
120
121G4EmDNAChemistry_option3::~G4EmDNAChemistry_option3()
122{
123}
124
125//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
126
127void G4EmDNAChemistry_option3::ConstructMolecule()
128{
129 //-----------------------------------
130 // G4Electron::Definition(); // safety
131
132 //-----------------------------------
133 // Create the definition
134
135 G4H2O::Definition();
136 G4Hydrogen::Definition();
137 G4H3O::Definition();
138 G4OH::Definition();
139 G4Electron_aq::Definition();
140 G4H2O2::Definition();
141 G4H2::Definition();
142
143 G4O2::Definition();
144 G4HO2::Definition();
145 G4Oxygen::Definition();
146 G4O3::Definition();
147
148 //____________________________________________________________________________
149
150 G4MoleculeTable::Instance()->CreateConfiguration("H3Op", G4H3O::Definition());
151 G4MoleculeTable::Instance()->GetConfiguration("H3Op")->SetDiffusionCoefficient(
152 9.46e-9 * (m2/s));
153 G4MoleculeTable::Instance()->GetConfiguration("H3Op")->SetVanDerVaalsRadius(0.25*nm);
154
155 G4MoleculeTable::Instance()->CreateConfiguration("OH", G4OH::Definition());
156 G4MoleculeTable::Instance()->GetConfiguration("OH")->SetDiffusionCoefficient(
157 2.2e-9 * (m2/s));
158 G4MoleculeTable::Instance()->GetConfiguration("OH")->SetVanDerVaalsRadius(0.22*nm);
159
160 G4MolecularConfiguration* OHm = G4MoleculeTable::Instance()->
161 CreateConfiguration("OHm", // just a tag to store and retrieve from
162 // G4MoleculeTable
163 G4OH::Definition(),
164 -1, // charge
165 5.3e-9 * (m2 / s));
166 OHm->SetMass(17.0079 * g / Avogadro * c_squared);
167 OHm->SetVanDerVaalsRadius(0.33*nm);
168
169
170
171
172 G4MoleculeTable::Instance()->CreateConfiguration("e_aq",
173 G4Electron_aq::Definition());
174 G4MoleculeTable::Instance()->GetConfiguration("e_aq")->SetVanDerVaalsRadius(0.50*nm);
175
176 G4MoleculeTable::Instance()->CreateConfiguration("H",
177 G4Hydrogen::Definition());
178 G4MoleculeTable::Instance()->GetConfiguration("H")->SetVanDerVaalsRadius(0.19*nm);
179
180 G4MoleculeTable::Instance()->CreateConfiguration("H2", G4H2::Definition());
181 G4MoleculeTable::Instance()->GetConfiguration("H2")->SetDiffusionCoefficient(
182 4.8e-9 * (m2/s));
183 G4MoleculeTable::Instance()->GetConfiguration("H2")->SetVanDerVaalsRadius(0.14*nm);
184
185
186 G4MoleculeTable::Instance()->CreateConfiguration("H2O2", G4H2O2::Definition());
187 G4MoleculeTable::Instance()->GetConfiguration("H2O2")->SetDiffusionCoefficient(
188 2.3e-9 * (m2/s));
189 G4MoleculeTable::Instance()->GetConfiguration("H2O2")->SetVanDerVaalsRadius(0.21*nm);
190
191 // molecules extension (RITRACKS)
192
193 G4MoleculeTable::Instance()->CreateConfiguration("HO2",G4HO2::Definition());
194 G4MoleculeTable::Instance()->GetConfiguration("HO2")->SetVanDerVaalsRadius(0.21*nm);
195
196 G4MolecularConfiguration* HO2m = G4MoleculeTable::Instance()->
197 CreateConfiguration("HO2m", // just a tag to store and retrieve from
198 // G4MoleculeTable
199 G4HO2::Definition(),
200 -1, // charge
201 1.4e-9 * (m2 / s));
202 HO2m->SetMass(33.00396 * g / Avogadro * c_squared);
203 HO2m->SetVanDerVaalsRadius(0.25*nm);
204
205 G4MoleculeTable::Instance()->CreateConfiguration("Oxy",G4Oxygen::Definition());
206 G4MoleculeTable::Instance()->GetConfiguration("Oxy")->SetVanDerVaalsRadius(0.20*nm);
207
208 G4MolecularConfiguration* Om = G4MoleculeTable::Instance()->
209 CreateConfiguration("Om", // just a tag to store and retrieve from
210 // G4MoleculeTable
211 G4Oxygen::Definition(),
212 -1, // charge
213 2.0e-9 * (m2 / s));
214 Om->SetMass(15.99829 * g / Avogadro * c_squared);
215 Om->SetVanDerVaalsRadius(0.25*nm);
216
217 G4MoleculeTable::Instance()->CreateConfiguration("O2",G4O2::Definition());
218 G4MoleculeTable::Instance()->GetConfiguration("O2")->SetVanDerVaalsRadius(0.17*nm);
219
220 G4MolecularConfiguration* O2m = G4MoleculeTable::Instance()->
221 CreateConfiguration("O2m", // just a tag to store and retrieve from
222 // G4MoleculeTable
223 G4O2::Definition(),
224 -1, // charge
225 1.75e-9 * (m2 / s));
226 O2m->SetMass(31.99602 * g / Avogadro * c_squared);
227 O2m->SetVanDerVaalsRadius(0.22*nm);
228
229 G4MoleculeTable::Instance()->CreateConfiguration("O3",G4O3::Definition());
230 G4MoleculeTable::Instance()->GetConfiguration("O3")->SetVanDerVaalsRadius(0.20*nm);
231
232 G4MolecularConfiguration* O3m = G4MoleculeTable::Instance()->
233 CreateConfiguration("O3m", // just a tag to store and retrieve from
234 // G4MoleculeTable
235 G4O3::Definition(),
236 -1, // charge
237 2.0e-9 * (m2 / s));
238 O3m->SetMass(47.99375 * g / Avogadro * c_squared);
239 O3m->SetVanDerVaalsRadius(0.20*nm);
240
241 G4MoleculeTable::Instance()->
242 CreateConfiguration("H2O(B)", // just a tag to store and retrieve from
243 // G4MoleculeTable
244 G4H2O::Definition(),
245 0, // charge
246 0 * (m2 / s));
247
248 G4MoleculeTable::Instance()->
249 CreateConfiguration("H3Op(B)", // just a tag to store and retrieve from
250 // G4MoleculeTable
251 G4H3O::Definition(),
252 1, // charge
253 0 * (m2 / s));
254
255 G4MoleculeTable::Instance()->
256 CreateConfiguration("OHm(B)", // just a tag to store and retrieve from
257 // G4MoleculeTable
258 G4OH::Definition(),
259 -1, // charge
260 0 * (m2 / s));
261
262 G4MoleculeTable::Instance()->CreateConfiguration("NoneM",G4FakeMolecule::Definition());
263
264}
265
266//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
267
268void G4EmDNAChemistry_option3::ConstructDissociationChannels()
269{
270 //-----------------------------------
271 //Get the molecular configuration
272 G4MolecularConfiguration* OH =
273 G4MoleculeTable::Instance()->GetConfiguration("OH");
274 G4MolecularConfiguration* OHm =
275 G4MoleculeTable::Instance()->GetConfiguration("OHm");
276 G4MolecularConfiguration* e_aq =
277 G4MoleculeTable::Instance()->GetConfiguration("e_aq");
278 G4MolecularConfiguration* H2 =
279 G4MoleculeTable::Instance()->GetConfiguration("H2");
280 G4MolecularConfiguration* H3O =
281 G4MoleculeTable::Instance()->GetConfiguration("H3Op");
282 G4MolecularConfiguration* H =
283 G4MoleculeTable::Instance()->GetConfiguration("H");
284 G4MolecularConfiguration* O =
285 G4MoleculeTable::Instance()->GetConfiguration("Oxy");
286
287 //-------------------------------------
288 //Define the decay channels
289 G4MoleculeDefinition* water = G4H2O::Definition();
290 G4MolecularDissociationChannel* decCh1;
291 G4MolecularDissociationChannel* decCh2;
292 G4MolecularDissociationChannel* decCh3;
293 G4MolecularDissociationChannel* decCh4;
294 G4MolecularDissociationChannel* decCh5;
295
296 G4ElectronOccupancy* occ = new G4ElectronOccupancy(
297 *(water->GetGroundStateElectronOccupancy()));
298
300 // EXCITATIONS //
302 G4DNAWaterExcitationStructure waterExcitation;
303 //--------------------------------------------------------
304 //---------------Excitation on the fifth layer------------
305
306 decCh1 = new G4MolecularDissociationChannel("A^1B_1_Relaxation");
307 decCh2 = new G4MolecularDissociationChannel("A^1B_1_DissociativeDecay");
308 //Decay 1 : OH + H
309 decCh1->SetEnergy(waterExcitation.ExcitationEnergy(0));
310 decCh1->SetProbability(0.35);
311 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::NoDisplacement);
312
313 decCh2->AddProduct(OH);
314 decCh2->AddProduct(H);
315 decCh2->SetProbability(0.65);
316 decCh2->SetDisplacementType(
317 G4DNAWaterDissociationDisplacer::A1B1_DissociationDecay);
318
319 occ->RemoveElectron(4, 1); // this is the transition form ground state to
320 occ->AddElectron(5, 1); // the first unoccupied orbital: A^1B_1
321
322 water->NewConfigurationWithElectronOccupancy("A^1B_1", *occ);
323 water->AddDecayChannel("A^1B_1", decCh1);
324 water->AddDecayChannel("A^1B_1", decCh2);
325
326 //--------------------------------------------------------
327 //---------------Excitation on the fourth layer-----------
328 decCh1 = new G4MolecularDissociationChannel("B^1A_1_Relaxation_Channel");
329 decCh2 = new G4MolecularDissociationChannel("B^1A_1_DissociativeDecay");
330 decCh3 = new G4MolecularDissociationChannel("B^1A_1_AutoIonisation_Channel");
331 decCh4 = new G4MolecularDissociationChannel("A^1B_1_DissociativeDecay");
332 decCh5 = new G4MolecularDissociationChannel("B^1A_1_DissociativeDecay2");
333
334
335 //Decay 1 : energy
336 decCh1->SetEnergy(waterExcitation.ExcitationEnergy(1));
337 decCh1->SetProbability(0.175);
338
339 //Decay 2 : 2OH + H_2
340 decCh2->AddProduct(H2);
341 decCh2->AddProduct(OH);
342 decCh2->AddProduct(OH);
343 decCh2->SetProbability(0.0325);
344 decCh2->SetDisplacementType(
345 G4DNAWaterDissociationDisplacer::B1A1_DissociationDecay);
346
347 //Decay 3 : OH + H_3Op + e_aq
348 decCh3->AddProduct(OH);
349 decCh3->AddProduct(H3O);
350 decCh3->AddProduct(e_aq);
351 decCh3->SetProbability(0.50);
352 decCh3->SetDisplacementType(G4DNAWaterDissociationDisplacer::AutoIonisation);
353
354 //Decay 4 : H + OH
355 decCh4->AddProduct(H);
356 decCh4->AddProduct(OH);
357 decCh4->SetProbability(0.2535);
358 decCh4->SetDisplacementType(G4DNAWaterDissociationDisplacer::A1B1_DissociationDecay);
359
360 //Decay 5 : 2H + O
361 decCh5->AddProduct(O);
362 decCh5->AddProduct(H);
363 decCh5->AddProduct(H);
364 decCh5->SetProbability(0.039);
365 decCh5->SetDisplacementType(G4DNAWaterDissociationDisplacer::B1A1_DissociationDecay2);
366
367 *occ = *(water->GetGroundStateElectronOccupancy());
368 occ->RemoveElectron(3); // this is the transition form ground state to
369 occ->AddElectron(5, 1); // the first unoccupied orbital: B^1A_1
370
371 water->NewConfigurationWithElectronOccupancy("B^1A_1", *occ);
372 water->AddDecayChannel("B^1A_1", decCh1);
373 water->AddDecayChannel("B^1A_1", decCh2);
374 water->AddDecayChannel("B^1A_1", decCh3);
375 water->AddDecayChannel("B^1A_1", decCh4);
376 water->AddDecayChannel("B^1A_1", decCh5);
377
378 //-------------------------------------------------------
379 //-------------------Excitation of 3rd layer-----------------
380 decCh1 = new G4MolecularDissociationChannel(
381 "Excitation3rdLayer_AutoIonisation_Channel");
382 decCh2 = new G4MolecularDissociationChannel(
383 "Excitation3rdLayer_Relaxation_Channel");
384
385 //Decay channel 1 : : OH + H_3Op + e_aq
386 decCh1->AddProduct(OH);
387 decCh1->AddProduct(H3O);
388 decCh1->AddProduct(e_aq);
389
390 decCh1->SetProbability(0.5);
391 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::AutoIonisation);
392
393 //Decay channel 2 : energy
394 decCh2->SetEnergy(waterExcitation.ExcitationEnergy(2));
395 decCh2->SetProbability(0.5);
396
397 //Electronic configuration of this decay
398 *occ = *(water->GetGroundStateElectronOccupancy());
399 occ->RemoveElectron(2, 1);
400 occ->AddElectron(5, 1);
401
402 //Configure the water molecule
403 water->NewConfigurationWithElectronOccupancy("Excitation3rdLayer", *occ);
404 water->AddDecayChannel("Excitation3rdLayer", decCh1);
405 water->AddDecayChannel("Excitation3rdLayer", decCh2);
406
407 //-------------------------------------------------------
408 //-------------------Excitation of 2nd layer-----------------
409 decCh1 = new G4MolecularDissociationChannel(
410 "Excitation2ndLayer_AutoIonisation_Channel");
411 decCh2 = new G4MolecularDissociationChannel(
412 "Excitation2ndLayer_Relaxation_Channel");
413
414 //Decay Channel 1 : : OH + H_3Op + e_aq
415 decCh1->AddProduct(OH);
416 decCh1->AddProduct(H3O);
417 decCh1->AddProduct(e_aq);
418
419 decCh1->SetProbability(0.5);
420 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::AutoIonisation);
421
422 //Decay channel 2 : energy
423 decCh2->SetEnergy(waterExcitation.ExcitationEnergy(3));
424 decCh2->SetProbability(0.5);
425
426 *occ = *(water->GetGroundStateElectronOccupancy());
427 occ->RemoveElectron(1, 1);
428 occ->AddElectron(5, 1);
429
430 water->NewConfigurationWithElectronOccupancy("Excitation2ndLayer", *occ);
431 water->AddDecayChannel("Excitation2ndLayer", decCh1);
432 water->AddDecayChannel("Excitation2ndLayer", decCh2);
433
434 //-------------------------------------------------------
435 //-------------------Excitation of 1st layer-----------------
436 decCh1 = new G4MolecularDissociationChannel(
437 "Excitation1stLayer_AutoIonisation_Channel");
438 decCh2 = new G4MolecularDissociationChannel(
439 "Excitation1stLayer_Relaxation_Channel");
440
441 *occ = *(water->GetGroundStateElectronOccupancy());
442 occ->RemoveElectron(0, 1);
443 occ->AddElectron(5, 1);
444
445 //Decay Channel 1 : : OH + H_3Op + e_aq
446 decCh1->AddProduct(OH);
447 decCh1->AddProduct(H3O);
448 decCh1->AddProduct(e_aq);
449 decCh1->SetProbability(0.5);
450 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::AutoIonisation);
451
452 //Decay channel 2 : energy
453 decCh2->SetEnergy(waterExcitation.ExcitationEnergy(4));
454 decCh2->SetProbability(0.5);
455
456 water->NewConfigurationWithElectronOccupancy("Excitation1stLayer", *occ);
457 water->AddDecayChannel("Excitation1stLayer", decCh1);
458 water->AddDecayChannel("Excitation1stLayer", decCh2);
459
461 // IONISATION //
463 //--------------------------------------------------------
464 //------------------- Ionisation -------------------------
465
466 decCh1 = new G4MolecularDissociationChannel("Ionisation_Channel");
467
468 //Decay Channel 1 : : OH + H_3Op
469 decCh1->AddProduct(H3O);
470 decCh1->AddProduct(OH);
471 decCh1->SetProbability(1);
472 decCh1->SetDisplacementType(
473 G4DNAWaterDissociationDisplacer::Ionisation_DissociationDecay);
474
475 *occ = *(water->GetGroundStateElectronOccupancy());
476 occ->RemoveElectron(4, 1);
477 // this is a ionized h2O with a hole in its last orbital
478 water->NewConfigurationWithElectronOccupancy("Ionisation5", *occ);
479 water->AddDecayChannel("Ionisation5",
480 decCh1);
481
482 *occ = *(water->GetGroundStateElectronOccupancy());
483 occ->RemoveElectron(3, 1);
484 water->NewConfigurationWithElectronOccupancy("Ionisation4", *occ);
485 water->AddDecayChannel("Ionisation4",
486 new G4MolecularDissociationChannel(*decCh1));
487
488 *occ = *(water->GetGroundStateElectronOccupancy());
489 occ->RemoveElectron(2, 1);
490 water->NewConfigurationWithElectronOccupancy("Ionisation3", *occ);
491 water->AddDecayChannel("Ionisation3",
492 new G4MolecularDissociationChannel(*decCh1));
493
494 *occ = *(water->GetGroundStateElectronOccupancy());
495 occ->RemoveElectron(1, 1);
496 water->NewConfigurationWithElectronOccupancy("Ionisation2", *occ);
497 water->AddDecayChannel("Ionisation2",
498 new G4MolecularDissociationChannel(*decCh1));
499
500 *occ = *(water->GetGroundStateElectronOccupancy());
501 occ->RemoveElectron(0, 1);
502 water->NewConfigurationWithElectronOccupancy("Ionisation1", *occ);
503 water->AddDecayChannel("Ionisation1",
504 new G4MolecularDissociationChannel(*decCh1));
505
507 // Dissociative Attachment //
509 decCh1 = new G4MolecularDissociationChannel("DissociativeAttachment_ch1");
510
511 //Decay 1 : OHm + H
512 decCh1->AddProduct(H2);
513 decCh1->AddProduct(OHm);
514 decCh1->AddProduct(OH);
515 decCh1->SetProbability(1);
516 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::
517 DissociativeAttachment);
518
519 *occ = *(water->GetGroundStateElectronOccupancy());
520 occ->AddElectron(5,1); // H_2O^-
521
522 water->NewConfigurationWithElectronOccupancy("DissociativeAttachment_ch1", *occ);
523 water->AddDecayChannel("DissociativeAttachment_ch1", decCh1);
524
526 // Electron-hole recombination //
528 decCh1 = new G4MolecularDissociationChannel("H2Ovib_DissociationDecay1");
529 decCh2 = new G4MolecularDissociationChannel("H2Ovib_DissociationDecay2");
530 decCh3 = new G4MolecularDissociationChannel("H2Ovib_DissociationDecay3");
531 decCh4 = new G4MolecularDissociationChannel("H2Ovib_DissociationDecay4");
532
533 //Decay 1 : 2OH + H_2
534 decCh1->AddProduct(H2);
535 decCh1->AddProduct(OH);
536 decCh1->AddProduct(OH);
537 decCh1->SetProbability(0.1365);
538 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::
539 B1A1_DissociationDecay);
540
541 //Decay 2 : OH + H
542 decCh2->AddProduct(OH);
543 decCh2->AddProduct(H);
544 decCh2->SetProbability(0.3575);
545 decCh2->SetDisplacementType(G4DNAWaterDissociationDisplacer::
546 A1B1_DissociationDecay);
547
548 //Decay 3 : 2H + O(3p)
549 decCh3->AddProduct(O);
550 decCh3->AddProduct(H);
551 decCh3->AddProduct(H);
552 decCh3->SetProbability(0.156);
553 decCh3->SetDisplacementType(G4DNAWaterDissociationDisplacer::
554 B1A1_DissociationDecay2);
555
556 //Decay 4 : relaxation
557 decCh4->SetProbability(0.35);
558
559 const auto pH2Ovib = G4H2O::Definition()->NewConfiguration("H2Ovib");
560 assert(pH2Ovib != nullptr);
561
562 water->AddDecayChannel(pH2Ovib, decCh1);
563 water->AddDecayChannel(pH2Ovib, decCh2);
564 water->AddDecayChannel(pH2Ovib, decCh3);
565 water->AddDecayChannel(pH2Ovib, decCh4);
566
567 delete occ;
568}
569
570//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
571
572void G4EmDNAChemistry_option3::ConstructReactionTable(G4DNAMolecularReactionTable*
573 theReactionTable)
574{
575 //-----------------------------------
576 //Get the molecular configuration
577 G4MolecularConfiguration* OH =
578 G4MoleculeTable::Instance()->GetConfiguration("OH");
579 G4MolecularConfiguration* OHm =
580 G4MoleculeTable::Instance()->GetConfiguration("OHm");
581 G4MolecularConfiguration* e_aq =
582 G4MoleculeTable::Instance()->GetConfiguration("e_aq");
583 G4MolecularConfiguration* H2 =
584 G4MoleculeTable::Instance()->GetConfiguration("H2");
585 G4MolecularConfiguration* H3Op =
586 G4MoleculeTable::Instance()->GetConfiguration("H3Op");
587 G4MolecularConfiguration* H =
588 G4MoleculeTable::Instance()->GetConfiguration("H");
589 G4MolecularConfiguration* H2O2 =
590 G4MoleculeTable::Instance()->GetConfiguration("H2O2");
591 G4MolecularConfiguration* HO2 =
592 G4MoleculeTable::Instance()->GetConfiguration("HO2");
593 G4MolecularConfiguration* HO2m =
594 G4MoleculeTable::Instance()->GetConfiguration("HO2m");
595 G4MolecularConfiguration* O =
596 G4MoleculeTable::Instance()->GetConfiguration("Oxy");
597 G4MolecularConfiguration* Om =
598 G4MoleculeTable::Instance()->GetConfiguration("Om");
599 G4MolecularConfiguration* O2 =
600 G4MoleculeTable::Instance()->GetConfiguration("O2");
601 G4MolecularConfiguration* O2m =
602 G4MoleculeTable::Instance()->GetConfiguration("O2m");
603 G4MolecularConfiguration* O3 =
604 G4MoleculeTable::Instance()->GetConfiguration("O3");
605 G4MolecularConfiguration* O3m =
606 G4MoleculeTable::Instance()->GetConfiguration("O3m");
607
608 G4MolecularConfiguration* H2OB =
609 G4MoleculeTable::Instance()->GetConfiguration("H2O(B)");
610 G4MolecularConfiguration* H3OpB =
611 G4MoleculeTable::Instance()->GetConfiguration("H3Op(B)");
612 G4MolecularConfiguration* OHmB =
613 G4MoleculeTable::Instance()->GetConfiguration("OHm(B)");
614
615 G4MolecularConfiguration* None =
616 G4MoleculeTable::Instance()->GetConfiguration("NoneM");
617
618 // Type I //
619 //------------------------------------------------------------------
620 // *H + *H -> H2
621 G4DNAMolecularReactionData* reactionData = new G4DNAMolecularReactionData(
622 0.503e10 * (1e-3 * m3 / (mole * s)), H, H);
623 reactionData->AddProduct(H2);
624 theReactionTable->SetReaction(reactionData);
625 //------------------------------------------------------------------
626 // e_aq + H* + H2O -> H2 + OH-
627 reactionData = new G4DNAMolecularReactionData(
628 2.50e10 * (1e-3 * m3 / (mole * s)), e_aq, H);
629 reactionData->AddProduct(OHm);
630 reactionData->AddProduct(H2);
631 theReactionTable->SetReaction(reactionData);
632
633 // H + O(3p) -> OH
634 reactionData = new G4DNAMolecularReactionData(
635 2.02e10 * (1e-3 * m3 / (mole * s)), H, O);
636 reactionData->AddProduct(OH);
637 theReactionTable->SetReaction(reactionData);
638 //------------------------------------------------------------------
639 // H + O- -> OH-
640 reactionData = new G4DNAMolecularReactionData(
641 2.00e10 * (1e-3 * m3 / (mole * s)), H, Om);
642 reactionData->AddProduct(OHm);
643 theReactionTable->SetReaction(reactionData);
644 //------------------------------------------------------------------
645 // OH + O(3p) -> HO2
646 reactionData = new G4DNAMolecularReactionData(
647 2.02e10 * (1e-3 * m3 / (mole * s)), OH, O);
648 reactionData->AddProduct(HO2);
649 theReactionTable->SetReaction(reactionData);
650 //------------------------------------------------------------------
651 // HO2 + O(3p) -> O2
652 reactionData = new G4DNAMolecularReactionData(
653 2.02e10 * (1e-3 * m3 / (mole * s)), HO2, O);
654 reactionData->AddProduct(O2);
655 reactionData->AddProduct(OH);
656 theReactionTable->SetReaction(reactionData);
657 //------------------------------------------------------------------
658 // O(3p) + O(3p) -> O2
659 reactionData = new G4DNAMolecularReactionData(
660 2.20e10 * (1e-3 * m3 / (mole * s)), O, O);
661 reactionData->AddProduct(O2);
662 theReactionTable->SetReaction(reactionData);
663
664 // Type III //
665 //------------------------------------------------------------------
666 // e_aq + e_aq + 2H2O -> H2 + 2OH-
667 reactionData = new G4DNAMolecularReactionData(
668 0.636e10 * (1e-3 * m3 / (mole * s)), e_aq, e_aq);
669 reactionData->AddProduct(OHm);
670 reactionData->AddProduct(OHm);
671 reactionData->AddProduct(H2);
672 theReactionTable->SetReaction(reactionData);
673 //------------------------------------------------------------------
674 // H3O+ + OH- -> 2H2O
675 reactionData = new G4DNAMolecularReactionData(
676 1.13e11 * (1e-3 * m3 / (mole * s)), H3Op, OHm);
677 theReactionTable->SetReaction(reactionData);
678 //------------------------------------------------------------------
679 // H3O+ + O3- -> OH + O2
680 reactionData = new G4DNAMolecularReactionData(
681 9.0e10 * (1e-3 * m3 / (mole * s)), H3Op, O3m);
682 reactionData->AddProduct(OH);
683 reactionData->AddProduct(O2);
684 theReactionTable->SetReaction(reactionData);
685
686 // Type II //
687
688 //------------------------------------------------------------------
689 // *OH + *H -> H2O
690 reactionData = new G4DNAMolecularReactionData(
691 1.55e10 * (1e-3 * m3 / (mole * s)), OH, H);
692 reactionData->SetReactionType(1);
693 theReactionTable->SetReaction(reactionData);
694 //------------------------------------------------------------------
695 // H + H2O2 -> OH
696 reactionData = new G4DNAMolecularReactionData(
697 3.50e7 * (1e-3 * m3 / (mole * s)), H, H2O2);
698 reactionData->AddProduct(OH);
699 reactionData->SetReactionType(1);
700 theReactionTable->SetReaction(reactionData);
701 //------------------------------------------------------------------
702 // H + OH- -> eaq-
703 reactionData = new G4DNAMolecularReactionData(
704 2.51e7 * (1e-3 * m3 / (mole * s)), H, OHm);
705 reactionData->AddProduct(e_aq);
706 reactionData->SetReactionType(1);
707 theReactionTable->SetReaction(reactionData);
708 //------------------------------------------------------------------
709 // H + O2 -> HO2
710 reactionData = new G4DNAMolecularReactionData(
711 2.10e10 * (1e-3 * m3 / (mole * s)), H, O2);
712 reactionData->AddProduct(HO2);
713 reactionData->SetReactionType(1);
714 theReactionTable->SetReaction(reactionData);
715 //------------------------------------------------------------------
716 // H + HO2 -> H2O2
717 reactionData = new G4DNAMolecularReactionData(
718 1.00e10 * (1e-3 * m3 / (mole * s)), H, HO2);
719 reactionData->AddProduct(H2O2);
720 reactionData->SetReactionType(1);
721 theReactionTable->SetReaction(reactionData);
722 //------------------------------------------------------------------
723 // H + O2- -> HO2-
724 reactionData = new G4DNAMolecularReactionData(
725 1.00e10 * (1e-3 * m3 / (mole * s)), H, O2m);
726 reactionData->AddProduct(HO2m);
727 reactionData->SetReactionType(1);
728 theReactionTable->SetReaction(reactionData);
729 //------------------------------------------------------------------
730 // *OH + *OH -> H2O2
731 reactionData = new G4DNAMolecularReactionData(
732 0.55e10 * (1e-3 * m3 / (mole * s)), OH, OH);
733 reactionData->AddProduct(H2O2);
734 reactionData->SetReactionType(1);
735 theReactionTable->SetReaction(reactionData);
736 //------------------------------------------------------------------
737 // OH + H2O2 -> HO2
738 reactionData = new G4DNAMolecularReactionData(
739 2.88e7 * (1e-3 * m3 / (mole * s)), OH, H2O2);
740 reactionData->AddProduct(HO2);
741 reactionData->SetReactionType(1);
742 theReactionTable->SetReaction(reactionData);
743 //------------------------------------------------------------------
744 // OH + H2 -> H
745 reactionData = new G4DNAMolecularReactionData(
746 3.28e7 * (1e-3 * m3 / (mole * s)), OH, H2);
747 reactionData->AddProduct(H);
748 reactionData->SetReactionType(1);
749 theReactionTable->SetReaction(reactionData);
750 //------------------------------------------------------------------
751 // e_aq + *OH -> OH-
752 reactionData = new G4DNAMolecularReactionData(
753 2.95e10 * (1e-3 * m3 / (mole * s)), e_aq, OH);
754 reactionData->AddProduct(OHm);
755 reactionData->SetReactionType(1);
756 theReactionTable->SetReaction(reactionData);
757 //------------------------------------------------------------------
758 // OH + OH- -> O-
759 reactionData = new G4DNAMolecularReactionData(
760 6.30e9 * (1e-3 * m3 / (mole * s)), OH, OHm);
761 reactionData->AddProduct(Om);
762 reactionData->SetReactionType(1);
763 theReactionTable->SetReaction(reactionData);
764 //------------------------------------------------------------------
765 // OH + HO2 -> O2
766 reactionData = new G4DNAMolecularReactionData(
767 7.90e9 * (1e-3 * m3 / (mole * s)), OH, HO2);
768 reactionData->AddProduct(O2);
769 reactionData->SetReactionType(1);
770 theReactionTable->SetReaction(reactionData);
771 //------------------------------------------------------------------
772 // OH + O2- -> O2 + OH-
773 reactionData = new G4DNAMolecularReactionData(
774 1.07e10 * (1e-3 * m3 / (mole * s)), OH, O2m);
775 reactionData->AddProduct(O2);
776 reactionData->AddProduct(OHm);
777 reactionData->SetReactionType(1);
778 theReactionTable->SetReaction(reactionData);
779 //------------------------------------------------------------------
780 // OH + HO2- -> HO2 + OH-
781 reactionData = new G4DNAMolecularReactionData(
782 8.32e9 * (1e-3 * m3 / (mole * s)), OH, HO2m);
783 reactionData->AddProduct(HO2);
784 reactionData->AddProduct(OHm);
785 reactionData->SetReactionType(1);
786 theReactionTable->SetReaction(reactionData);
787 //------------------------------------------------------------------
788 // OH + O- -> HO2-
789 reactionData = new G4DNAMolecularReactionData(
790 1.00e9 * (1e-3 * m3 / (mole * s)), OH, Om);
791 reactionData->AddProduct(HO2m);
792 reactionData->SetReactionType(1);
793 theReactionTable->SetReaction(reactionData);
794 //------------------------------------------------------------------
795 // OH + O3- -> O2- + HO2
796 reactionData = new G4DNAMolecularReactionData(
797 8.50e9 * (1e-3 * m3 / (mole * s)), OH, O3m);
798 reactionData->AddProduct(O2m);
799 reactionData->AddProduct(HO2);
800 reactionData->SetReactionType(1);
801 theReactionTable->SetReaction(reactionData);
802 //------------------------------------------------------------------
803 // e_aq + H2O2 -> OH- + *OH
804 reactionData = new G4DNAMolecularReactionData(
805 1.10e10 * (1e-3 * m3 / (mole * s)), e_aq, H2O2);
806 reactionData->AddProduct(OHm);
807 reactionData->AddProduct(OH);
808 reactionData->SetReactionType(1);
809 theReactionTable->SetReaction(reactionData);
810 //------------------------------------------------------------------
811 // H2O2 + OH- -> HO2-
812 reactionData = new G4DNAMolecularReactionData(
813 4.71e8 * (1e-3 * m3 / (mole * s)), H2O2, OHm);
814 reactionData->AddProduct(HO2m);
815 reactionData->SetReactionType(1);
816 theReactionTable->SetReaction(reactionData);
817 //------------------------------------------------------------------
818 // H2O2 + O(3p) -> HO2 + OH
819 reactionData = new G4DNAMolecularReactionData(
820 1.60e9 * (1e-3 * m3 / (mole * s)), H2O2, O);
821 reactionData->AddProduct(HO2);
822 reactionData->AddProduct(OH);
823 reactionData->SetReactionType(1);
824 theReactionTable->SetReaction(reactionData);
825 //------------------------------------------------------------------
826 // H2O2 + O- -> HO2 + OH-
827 reactionData = new G4DNAMolecularReactionData(
828 5.55e8 * (1e-3 * m3 / (mole * s)), H2O2, Om);
829 reactionData->AddProduct(HO2);
830 reactionData->AddProduct(OHm);
831 reactionData->SetReactionType(1);
832 theReactionTable->SetReaction(reactionData);
833 //------------------------------------------------------------------
834 // H2 + O(3p) -> H + OH
835 reactionData = new G4DNAMolecularReactionData(
836 4.77e3 * (1e-3 * m3 / (mole * s)), H2, O);
837 reactionData->AddProduct(H);
838 reactionData->AddProduct(OH);
839 reactionData->SetReactionType(1);
840 theReactionTable->SetReaction(reactionData);
841 //------------------------------------------------------------------
842 // H2 + O- -> H + OH-
843 reactionData = new G4DNAMolecularReactionData(
844 1.21e8 * (1e-3 * m3 / (mole * s)), H2, Om);
845 reactionData->AddProduct(H);
846 reactionData->AddProduct(OHm);
847 reactionData->SetReactionType(1);
848 theReactionTable->SetReaction(reactionData);
849 //------------------------------------------------------------------
850 // eaq- + O2 -> O2-
851 reactionData = new G4DNAMolecularReactionData(
852 1.74e10 * (1e-3 * m3 / (mole * s)), e_aq, O2);
853 reactionData->AddProduct(O2m);
854 reactionData->SetReactionType(1);
855 theReactionTable->SetReaction(reactionData);
856 //------------------------------------------------------------------
857 // eaq + HO2 -> HO2-
858 reactionData = new G4DNAMolecularReactionData(
859 1.29e10 * (1e-3 * m3 / (mole * s)), e_aq, HO2);
860 reactionData->AddProduct(HO2m);
861 reactionData->SetReactionType(1);
862 theReactionTable->SetReaction(reactionData);
863 //------------------------------------------------------------------
864 // OH- + HO2 -> O2-
865 reactionData = new G4DNAMolecularReactionData(
866 6.30e9 * (1e-3 * m3 / (mole * s)), OHm, HO2);
867 reactionData->AddProduct(O2m);
868 reactionData->SetReactionType(1);
869 theReactionTable->SetReaction(reactionData);
870 //------------------------------------------------------------------
871 // OH- + O(3p) -> HO2-
872 reactionData = new G4DNAMolecularReactionData(
873 4.20e8 * (1e-3 * m3 / (mole * s)), OHm, O);
874 reactionData->AddProduct(HO2m);
875 reactionData->SetReactionType(1);
876 theReactionTable->SetReaction(reactionData);
877 //------------------------------------------------------------------
878 // O2 + O(3p) -> O3
879 reactionData = new G4DNAMolecularReactionData(
880 4.00e9 * (1e-3 * m3 / (mole * s)), O2, O);
881 reactionData->AddProduct(O3);
882 reactionData->SetReactionType(1);
883 theReactionTable->SetReaction(reactionData);
884 //------------------------------------------------------------------
885 // O2 + O- -> O3-
886 reactionData = new G4DNAMolecularReactionData(
887 3.70e9 * (1e-3 * m3 / (mole * s)), O2, Om);
888 reactionData->AddProduct(O3m);
889 reactionData->SetReactionType(1);
890 theReactionTable->SetReaction(reactionData);
891 //------------------------------------------------------------------
892 // HO2 + HO2 -> H2O2 + O2
893 reactionData = new G4DNAMolecularReactionData(
894 9.80e5 * (1e-3 * m3 / (mole * s)), HO2, HO2);
895 reactionData->AddProduct(H2O2);
896 reactionData->AddProduct(O2);
897 reactionData->SetReactionType(1);
898 theReactionTable->SetReaction(reactionData);
899 //------------------------------------------------------------------
900 // HO2 + O2- -> HO2- + O2
901 reactionData = new G4DNAMolecularReactionData(
902 9.70e7 * (1e-3 * m3 / (mole * s)), HO2, O2m);
903 reactionData->AddProduct(HO2m);
904 reactionData->AddProduct(O2);
905 reactionData->SetReactionType(1);
906 theReactionTable->SetReaction(reactionData);
907 //------------------------------------------------------------------
908 // HO2- + O(3p) -> O2- + OH
909 reactionData = new G4DNAMolecularReactionData(
910 5.30e9 * (1e-3 * m3 / (mole * s)), HO2m, O);
911 reactionData->AddProduct(O2m);
912 reactionData->AddProduct(OH);
913 reactionData->SetReactionType(1);
914 theReactionTable->SetReaction(reactionData);
915
916 // Type IV //
917 //------------------------------------------------------------------
918 // e_aq + H3O+ -> H* + H2O
919 reactionData = new G4DNAMolecularReactionData(
920 2.11e10 * (1e-3 * m3 / (mole * s)), e_aq, H3Op);
921 reactionData->AddProduct(H);
922 reactionData->SetReactionType(1);
923 theReactionTable->SetReaction(reactionData);
924 //------------------------------------------------------------------
925 // e_aq + O2- -> H2O2 + OH- + OH-
926 reactionData = new G4DNAMolecularReactionData(
927 1.29e10 * (1e-3 * m3 / (mole * s)), e_aq, O2m);
928 reactionData->AddProduct(H2O2);
929 reactionData->AddProduct(OHm);
930 reactionData->AddProduct(OHm);
931 reactionData->SetReactionType(1);
932 theReactionTable->SetReaction(reactionData);
933 //------------------------------------------------------------------
934 // e_aq + HO2- -> O- + OH-
935 reactionData = new G4DNAMolecularReactionData(
936 3.51e9 * (1e-3 * m3 / (mole * s)), e_aq, HO2m);
937 reactionData->AddProduct(Om);
938 reactionData->AddProduct(OHm);
939 reactionData->SetReactionType(1);
940 theReactionTable->SetReaction(reactionData);
941 //------------------------------------------------------------------
942 // e_aq + O- -> OH- + OH-
943 reactionData = new G4DNAMolecularReactionData(
944 2.31e10 * (1e-3 * m3 / (mole * s)), e_aq, Om);
945 reactionData->AddProduct(OHm);
946 reactionData->AddProduct(OHm);
947 reactionData->SetReactionType(1);
948 theReactionTable->SetReaction(reactionData);
949 //------------------------------------------------------------------
950 // H3O+ + O2- -> HO2
951 reactionData = new G4DNAMolecularReactionData(
952 4.78e10 * (1e-3 * m3 / (mole * s)), H3Op, O2m);
953 reactionData->AddProduct(HO2);
954 reactionData->SetReactionType(1);
955 theReactionTable->SetReaction(reactionData);
956 //------------------------------------------------------------------
957 // H3O+ + HO2- -> H2O2
958 reactionData = new G4DNAMolecularReactionData(
959 5.00e10 * (1e-3 * m3 / (mole * s)), H3Op, HO2m);
960 reactionData->AddProduct(H2O2);
961 reactionData->SetReactionType(1);
962 theReactionTable->SetReaction(reactionData);
963 //------------------------------------------------------------------
964 // H3O+ + O- -> OH
965 reactionData = new G4DNAMolecularReactionData(
966 4.78e10 * (1e-3 * m3 / (mole * s)), H3Op, Om);
967 reactionData->AddProduct(OH);
968 reactionData->SetReactionType(1);
969 theReactionTable->SetReaction(reactionData);
970 //------------------------------------------------------------------
971 // O2- + O- -> O2 + OH- + OH-
972 reactionData = new G4DNAMolecularReactionData(
973 6.00e8 * (1e-3 * m3 / (mole * s)), O2m, Om);
974 reactionData->AddProduct(O2);
975 reactionData->AddProduct(OHm);
976 reactionData->AddProduct(OHm);
977 reactionData->SetReactionType(1);
978 theReactionTable->SetReaction(reactionData);
979 //------------------------------------------------------------------
980 // HO2- + O- -> O2- + OH-
981 reactionData = new G4DNAMolecularReactionData(
982 3.50e8 * (1e-3 * m3 / (mole * s)), HO2m, Om);
983 reactionData->AddProduct(O2m);
984 reactionData->AddProduct(OHm);
985 reactionData->SetReactionType(1);
986 theReactionTable->SetReaction(reactionData);
987 //------------------------------------------------------------------
988 // O- + O- -> H2O2 + OH- + OH-
989 reactionData = new G4DNAMolecularReactionData(
990 1.00e8 * (1e-3 * m3 / (mole * s)), Om, Om);
991 reactionData->AddProduct(H2O2);
992 reactionData->AddProduct(OHm);
993 reactionData->AddProduct(OHm);
994 reactionData->SetReactionType(1);
995 theReactionTable->SetReaction(reactionData);
996 //------------------------------------------------------------------
997 // O- + O3- -> O2- + O2-
998 reactionData = new G4DNAMolecularReactionData(
999 7.00e8 * (1e-3 * m3 / (mole * s)), Om, O3m);
1000 reactionData->AddProduct(O2m);
1001 reactionData->AddProduct(O2m);
1002 reactionData->SetReactionType(1);
1003 theReactionTable->SetReaction(reactionData);
1004
1005 // Type VI
1006 // First order reaction
1007 //------------------------------------------------------------------
1008 // O3- -> O- + O2
1009 reactionData = new G4DNAMolecularReactionData(
1010 2.66e3 / s, O3m,None);
1011 reactionData->AddProduct(H3Op);
1012 reactionData->AddProduct(O2m);
1013 theReactionTable->SetReaction(reactionData);
1014
1015 // Scavenging reactions
1016
1017 //------------------------------------------------------------------
1018 // HO2 + H2O -> H3O+ + O2-
1019 reactionData = new G4DNAMolecularReactionData(
1020 7.15e5 / s, HO2,H2OB);
1021 reactionData->AddProduct(H3Op);
1022 reactionData->AddProduct(O2m);
1023 theReactionTable->SetReaction(reactionData);
1024 //------------------------------------------------------------------
1025 // H + H2O -> eaq- + H3O+ 5.94 / s
1026 reactionData = new G4DNAMolecularReactionData(
1027 5.94e0 / s, H,H2OB);
1028 reactionData->AddProduct(e_aq);
1029 reactionData->AddProduct(H3Op);
1030 theReactionTable->SetReaction(reactionData);
1031 //------------------------------------------------------------------
1032 // eaq- + H2O -> H + OH- 15.8 / s
1033 reactionData = new G4DNAMolecularReactionData(
1034 1.58e1 / s, e_aq,H2OB);
1035 reactionData->AddProduct(H);
1036 reactionData->AddProduct(OHm);
1037 theReactionTable->SetReaction(reactionData);
1038 //------------------------------------------------------------------
1039 // O2- + H2O -> HO2 + OH- 0.15 / s
1040 reactionData = new G4DNAMolecularReactionData(
1041 1.50e-1 / s, O2m,H2OB);
1042 reactionData->AddProduct(HO2);
1043 reactionData->AddProduct(OHm);
1044 theReactionTable->SetReaction(reactionData);
1045 //------------------------------------------------------------------
1046 // HO2- + H2O -> H2O2 + OH- 1.36e6 / s
1047 reactionData = new G4DNAMolecularReactionData(
1048 1.36e6 / s, HO2m,H2OB);
1049 reactionData->AddProduct(H2O2);
1050 reactionData->AddProduct(OHm);
1051 theReactionTable->SetReaction(reactionData);
1052 //------------------------------------------------------------------
1053 // O(3p) + H2O -> OH + OH 1.90e3 / s
1054 reactionData = new G4DNAMolecularReactionData(
1055 1.00e3 / s, O,H2OB);
1056 reactionData->AddProduct(OH);
1057 reactionData->AddProduct(OH);
1058 theReactionTable->SetReaction(reactionData);
1059 //------------------------------------------------------------------
1060 // O- + H2O -> OH + OH- 1.36e6 / s
1061 reactionData = new G4DNAMolecularReactionData(
1062 1.36e6 / s, Om,H2OB);
1063 reactionData->AddProduct(OH);
1064 reactionData->AddProduct(OHm);
1065 theReactionTable->SetReaction(reactionData);
1066 //------------------------------------------------------------------
1067 // eaq- + H3O+(B) -> H + H2O 2.09e3 / s
1068 reactionData = new G4DNAMolecularReactionData(
1069 2.09e3 / s, e_aq,H3OpB);
1070 reactionData->AddProduct(H);
1071 theReactionTable->SetReaction(reactionData);
1072 //------------------------------------------------------------------
1073 // O2- + H3O+(B) -> HO2 + H2O 4.73e3 / s
1074 reactionData = new G4DNAMolecularReactionData(
1075 4.73e3 / s, O2m,H3OpB);
1076 reactionData->AddProduct(HO2);
1077 theReactionTable->SetReaction(reactionData);
1078 //------------------------------------------------------------------
1079 // OH- + H3O+(B) -> 2H2O 1.11e4 / s
1080 reactionData = new G4DNAMolecularReactionData(
1081 1.12e4 / s, OHm,H3OpB);
1082 theReactionTable->SetReaction(reactionData);
1083
1084 //------------------------------------------------------------------
1085 // H3O+ + OH-(B) -> 2H2O 1.11e4 / s
1086 // opposite description of OH- + H3O+(B) -> 2H2O
1087 reactionData = new G4DNAMolecularReactionData(
1088 1.12e4 / s, H3Op,OHmB);
1089 theReactionTable->SetReaction(reactionData);
1090 //------------------------------------------------------------------
1091 // HO2- + H3O+(B) -> H2O2 + H2O 4.98e3 / s
1092 reactionData = new G4DNAMolecularReactionData(
1093 4.95e3 / s, HO2m,H3OpB);
1094 reactionData->AddProduct(H2O2);
1095 theReactionTable->SetReaction(reactionData);
1096 //------------------------------------------------------------------
1097 // O- + H3O+(B) -> OH + H2O 4.73e3 / s
1098 reactionData = new G4DNAMolecularReactionData(
1099 4.73e3 / s, Om,H3OpB);
1100 reactionData->AddProduct(OH);
1101 theReactionTable->SetReaction(reactionData);
1102 //------------------------------------------------------------------
1103 // O3- + H3O+(B) -> OH + O2 + H2O 8.91e3 / s
1104 reactionData = new G4DNAMolecularReactionData(
1105 8.91e3 / s, O3m,H3OpB);
1106 reactionData->AddProduct(OH);
1107 reactionData->AddProduct(O2);
1108 theReactionTable->SetReaction(reactionData);
1109 //------------------------------------------------------------------
1110 // H + OH-(B) -> H2O + eaq- 2.49e3 / s
1111 reactionData = new G4DNAMolecularReactionData(
1112 2.48e0 / s, H,OHmB);
1113 reactionData->AddProduct(e_aq);
1114 theReactionTable->SetReaction(reactionData);
1115 //------------------------------------------------------------------
1116 // OH + OH-(B) -> O- + H2O 6.24e2 / s
1117 reactionData = new G4DNAMolecularReactionData(
1118 6.24e2 / s, OH,OHmB);
1119 reactionData->AddProduct(Om);
1120 theReactionTable->SetReaction(reactionData);
1121 //------------------------------------------------------------------
1122 // H2O2 + OH-(B) -> HO2- + H2O 4.66e2 / s
1123 reactionData = new G4DNAMolecularReactionData(
1124 4.66e1 / s, H2O2,OHmB);
1125 reactionData->AddProduct(HO2m);
1126 theReactionTable->SetReaction(reactionData);
1127 //------------------------------------------------------------------
1128 // HO2 + OH-(B) -> O2- + H2O 6.24e2 / s
1129 reactionData = new G4DNAMolecularReactionData(
1130 6.24e2 / s, HO2,OHmB);
1131 reactionData->AddProduct(O2m);
1132 theReactionTable->SetReaction(reactionData);
1133 //------------------------------------------------------------------
1134 // O(3p) + OH-(B) -> HO2- 4.16e1 / s
1135 reactionData = new G4DNAMolecularReactionData(
1136 4.16e1 / s, O,OHmB);
1137 reactionData->AddProduct(HO2m);
1138 theReactionTable->SetReaction(reactionData);
1139 //------------------------------------------------------------------
1140
1141}
1142
1143//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
1144
1145void G4EmDNAChemistry_option3::ConstructProcess()
1146{
1147 G4PhysicsListHelper* ph = G4PhysicsListHelper::GetPhysicsListHelper();
1148
1149 //===============================================================
1150 // Extend vibrational to low energy
1151 // Anyway, solvation of electrons is taken into account from 7.4 eV
1152 // So below this threshold, for now, no accurate modeling is done
1153 //
1154 G4VProcess* process =
1155 G4ProcessTable::GetProcessTable()->
1156 FindProcess("e-_G4DNAVibExcitation", "e-");
1157
1158 if (process)
1159 {
1160 G4DNAVibExcitation* vibExcitation = (G4DNAVibExcitation*) process;
1161 G4VEmModel* model = vibExcitation->EmModel();
1162 G4DNASancheExcitationModel* sancheExcitationMod =
1163 dynamic_cast<G4DNASancheExcitationModel*>(model);
1164 if(sancheExcitationMod)
1165 {
1166 sancheExcitationMod->ExtendLowEnergyLimit(0.025 * eV);
1167 }
1168 }
1169
1170 //===============================================================
1171 // *** Electron Solvatation ***
1172 //
1173 process =
1174 G4ProcessTable::GetProcessTable()->
1175 FindProcess("e-_G4DNAElectronSolvation", "e-");
1176
1177 if (process == 0)
1178 {
1179 ph->RegisterProcess(
1180 new G4DNAElectronSolvation("e-_G4DNAElectronSolvation"),
1181 G4Electron::Definition());
1182 }
1183
1184
1185 //===============================================================
1186 // Define processes for molecules
1187 //
1188 G4MoleculeTable* theMoleculeTable = G4MoleculeTable::Instance();
1189 G4MoleculeDefinitionIterator iterator =
1190 theMoleculeTable->GetDefintionIterator();
1191 iterator.reset();
1192 while (iterator())
1193 {
1194 G4MoleculeDefinition* moleculeDef = iterator.value();
1195
1196 if (moleculeDef != G4H2O::Definition())
1197 {
1198 // G4cout << "Brownian motion added for: "<< moleculeDef->GetName() << G4endl;
1199// G4DNABrownianTransportation* brown = new G4DNABrownianTransportation();
1200// ph->RegisterProcess(brown, moleculeDef);
1201 }
1202 else
1203 {
1204 moleculeDef->GetProcessManager()
1205 ->AddRestProcess(new G4DNAElectronHoleRecombination(), 2);
1206 G4DNAMolecularDissociation* dissociationProcess =
1207 new G4DNAMolecularDissociation("H2O_DNAMolecularDecay");
1208 dissociationProcess->SetDisplacer(
1209 moleculeDef, new G4DNAWaterDissociationDisplacer);
1210 dissociationProcess->SetVerboseLevel(3);
1211
1212 moleculeDef->GetProcessManager()
1213 ->AddRestProcess(dissociationProcess, 1);
1214 }
1215 /*
1216 * Warning : end of particles and processes are needed by
1217 * EM Physics builders
1218 */
1219 }
1220
1221 G4DNAChemistryManager::Instance()->Initialize();
1222}
1223
1224//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
1225
1226void G4EmDNAChemistry_option3::ConstructTimeStepModel(G4DNAMolecularReactionTable*
1227 /*reactionTable*/)
1228{
1229
1230 G4DNAMolecularIRTModel* irt =
1231 new G4DNAMolecularIRTModel();
1232/*
1233 G4DNAMolecularStepByStepModel* sbs =
1234 new G4DNAMolecularStepByStepModel();
1235*/
1236 RegisterTimeStepModel(irt, 0);
1237}
G4Electron_aq.hh
G4_DECLARE_PHYSCONSTR_FACTORY
G4_DECLARE_PHYSCONSTR_FACTORY(G4EmDNAChemistry_option3)
G4EmDNAChemistry_option3.hh
mole
static constexpr double mole
Definition: G4SIunits.hh:279
nm
static constexpr double nm
Definition: G4SIunits.hh:92
s
static constexpr double s
Definition: G4SIunits.hh:154
m3
static constexpr double m3
Definition: G4SIunits.hh:111
eV
static constexpr double eV
Definition: G4SIunits.hh:201
g
static constexpr double g
Definition: G4SIunits.hh:168
m2
static constexpr double m2
Definition: G4SIunits.hh:110
G4DNAChemistryManager::Instance
static G4DNAChemistryManager * Instance()
Definition: G4DNAChemistryManager.cc:132
G4DNAChemistryManager::SetChemistryList
void SetChemistryList(G4VUserChemistryList &)
Definition: G4DNAChemistryManager.cc:714
G4DNAMolecularDissociation::SetDisplacer
void SetDisplacer(Species *, Displacer *)
Definition: G4DNAMolecularDissociation.cc:285
G4DNAMolecularReactionTable::SetReaction
void SetReaction(G4double observedReactionRate, Reactant *reactive1, Reactant *reactive2)
Definition: G4DNAMolecularReactionTable.cc:414
G4ElectronOccupancy::AddElectron
G4int AddElectron(G4int orbit, G4int number=1)
Definition: G4ElectronOccupancy.cc:139
G4ElectronOccupancy::RemoveElectron
G4int RemoveElectron(G4int orbit, G4int number=1)
Definition: G4ElectronOccupancy.cc:161
G4Electron_aq::Definition
static G4Electron_aq * Definition()
Definition: G4Electron_aq.cc:45
G4Electron::Definition
static G4Electron * Definition()
Definition: G4Electron.cc:48
G4EmDNAChemistry_option3
Definition: G4EmDNAChemistry_option3.hh:45
G4EmDNAChemistry_option3::ConstructTimeStepModel
virtual void ConstructTimeStepModel(G4DNAMolecularReactionTable *reactionTable)
Definition: G4EmDNAChemistry_option3.cc:1226
G4EmDNAChemistry_option3::ConstructReactionTable
virtual void ConstructReactionTable(G4DNAMolecularReactionTable *reactionTable)
Definition: G4EmDNAChemistry_option3.cc:572
G4EmDNAChemistry_option3::~G4EmDNAChemistry_option3
virtual ~G4EmDNAChemistry_option3()
Definition: G4EmDNAChemistry_option3.cc:121
G4EmDNAChemistry_option3::ConstructProcess
virtual void ConstructProcess()
Definition: G4EmDNAChemistry_option3.cc:1145
G4EmDNAChemistry_option3::ConstructMolecule
virtual void ConstructMolecule()
Definition: G4EmDNAChemistry_option3.cc:127
G4EmDNAChemistry_option3::G4EmDNAChemistry_option3
G4EmDNAChemistry_option3()
Definition: G4EmDNAChemistry_option3.cc:113
G4EmDNAChemistry_option3::ConstructDissociationChannels
virtual void ConstructDissociationChannels()
Definition: G4EmDNAChemistry_option3.cc:268
G4FakeMolecule::Definition
static G4FakeMolecule * Definition()
Definition: G4FakeMolecule.cc:45
G4H2O2::Definition
static G4H2O2 * Definition()
Definition: G4H2O2.cc:45
G4H2O::Definition
static G4H2O * Definition()
Definition: G4H2O.cc:42
G4H2::Definition
static G4H2 * Definition()
Definition: G4H2.cc:45
G4H3O::Definition
static G4H3O * Definition()
Definition: G4H3O.cc:46
G4HO2::Definition
static G4HO2 * Definition()
Definition: G4HO2.cc:45
G4Hydrogen::Definition
static G4Hydrogen * Definition()
Definition: G4Hydrogen.cc:45
G4MolecularDissociationChannel::AddProduct
void AddProduct(Product *, G4double displacement=0.)
Definition: G4MolecularDissociationChannel.cc:60
G4MoleculeDefinition::GetGroundStateElectronOccupancy
const G4ElectronOccupancy * GetGroundStateElectronOccupancy() const
Definition: G4MoleculeDefinition.hh:240
G4MoleculeDefinition::AddDecayChannel
void AddDecayChannel(const G4MolecularConfiguration *molConf, const G4MolecularDissociationChannel *channel)
Definition: G4MoleculeDefinition.cc:223
G4MoleculeDefinition::NewConfiguration
G4MolecularConfiguration * NewConfiguration(const G4String &excitedStateLabel)
Definition: G4MoleculeDefinition.cc:147
G4MoleculeDefinition::NewConfigurationWithElectronOccupancy
G4MolecularConfiguration * NewConfigurationWithElectronOccupancy(const G4String &excitedStateLabel, const G4ElectronOccupancy &, double decayTime=0.)
Definition: G4MoleculeDefinition.cc:170
G4MoleculeTable::GetConfiguration
G4MolecularConfiguration * GetConfiguration(const G4String &, bool mustExist=true)
Definition: G4MoleculeTable.cc:105
G4MoleculeTable::CreateConfiguration
G4MolecularConfiguration * CreateConfiguration(const G4String &userIdentifier, const G4MoleculeDefinition *molDef, const G4String &configurationLabel, const G4ElectronOccupancy &eOcc)
Definition: G4MoleculeTable.cc:233
G4MoleculeTable::GetDefintionIterator
G4MoleculeDefinitionIterator GetDefintionIterator()
Definition: G4MoleculeTable.hh:116
G4MoleculeTable::Instance
static G4MoleculeTable * Instance()
Definition: G4MoleculeTable.cc:53
G4O2::Definition
static G4O2 * Definition()
Definition: G4O2.cc:45
G4O3::Definition
static G4O3 * Definition()
Definition: G4O3.cc:45
G4OH::Definition
static G4OH * Definition()
Definition: G4OH.cc:45
G4Oxygen::Definition
static G4Oxygen * Definition()
Definition: G4Oxygen.cc:44
G4ParticleDefinition::GetProcessManager
G4ProcessManager * GetProcessManager() const
Definition: G4ParticleDefinition.cc:238
G4PhysicsListHelper::RegisterProcess
G4bool RegisterProcess(G4VProcess *process, G4ParticleDefinition *particle)
Definition: G4PhysicsListHelper.cc:461
G4PhysicsListHelper::GetPhysicsListHelper
static G4PhysicsListHelper * GetPhysicsListHelper()
Definition: G4PhysicsListHelper.cc:89
G4ProcessManager::AddRestProcess
G4int AddRestProcess(G4VProcess *aProcess, G4int ord=ordDefault)
G4ProcessTable::GetProcessTable
static G4ProcessTable * GetProcessTable()
Definition: G4ProcessTable.cc:108
G4VEmProcess::EmModel
G4VEmModel * EmModel(size_t index=0) const
Definition: G4VEmProcess.hh:805
G4VProcess::SetVerboseLevel
void SetVerboseLevel(G4int value)
Definition: G4VProcess.hh:412
G4VUserChemistryList::RegisterTimeStepModel
void RegisterTimeStepModel(G4VITStepModel *timeStepModel, double startingTime=0)
Definition: G4VUserChemistryList.cc:56
source.hepunit.Avogadro
float Avogadro
Definition: hepunit.py:252
source.hepunit.c_squared
float c_squared
Definition: hepunit.py:257
Generated by doxygen 1.9.3