| Geant4 Cross Reference |
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25 //
26 #include "G4EmDNAChemistry.hh"
27 #include "G4ChemDissociationChannels.hh"
28
29 #include "G4SystemOfUnits.hh"
30
31 #include "G4DNAWaterDissociationDisplacer.hh"
32 #include "G4DNAChemistryManager.hh"
33 #include "G4ProcessManager.hh"
34
35 #include "G4DNAGenericIonsManager.hh"
36
37 // *** Processes and models for Geant4-DNA
38
39 #include "G4DNAElectronSolvation.hh"
40
41 #include "G4DNAVibExcitation.hh"
42 #include "G4DNASancheExcitationModel.hh"
43
44 #include "G4DNAMolecularDissociation.hh"
45 #include "G4DNABrownianTransportation.hh"
46 #include "G4DNAMolecularReactionTable.hh"
47 #include "G4DNAMolecularStepByStepModel.hh"
48 #include "G4VDNAReactionModel.hh"
49 #include "G4DNASmoluchowskiReactionModel.hh"
50
51 #include "G4DNAElectronHoleRecombination.hh"
52 // particles
53
54 #include "G4Electron.hh"
55 #include "G4MoleculeTable.hh"
56 #include "G4H2O.hh"
57 #include "G4PhysicsListHelper.hh"
58
59 /****/
60 #include "G4DNAMoleculeEncounterStepper.hh"
61 #include "G4ProcessTable.hh"
62 #include "G4MolecularConfiguration.hh"
63 /****/
64
65 // factory
66 #include "G4PhysicsConstructorFactory.hh"
67
68 G4_DECLARE_PHYSCONSTR_FACTORY(G4EmDNAChemistry);
69
70 #include "G4Threading.hh"
71
72 G4EmDNAChemistry::G4EmDNAChemistry() :
73 G4VUserChemistryList(true)
74 {
75 G4DNAChemistryManager::Instance()->SetChemistryList(this);
76 }
77
78 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
79
80 void G4EmDNAChemistry::ConstructMolecule()
81 {
82 G4ChemDissociationChannels::ConstructMolecule();
83 }
84
85 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
86
87 void G4EmDNAChemistry::ConstructDissociationChannels()
88 {
89 G4ChemDissociationChannels::ConstructDissociationChannels();
90 }
91
92 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
93
94 void G4EmDNAChemistry::ConstructReactionTable(G4DNAMolecularReactionTable*
95 theReactionTable)
96 {
97 //-----------------------------------
98 //Get the molecular configuration
99 G4MolecularConfiguration* OH =
100 G4MoleculeTable::Instance()->GetConfiguration("°OH");
101 G4MolecularConfiguration* OHm =
102 G4MoleculeTable::Instance()->GetConfiguration("OHm");
103 G4MolecularConfiguration* e_aq =
104 G4MoleculeTable::Instance()->GetConfiguration("e_aq");
105 G4MolecularConfiguration* H2 =
106 G4MoleculeTable::Instance()->GetConfiguration("H2");
107 G4MolecularConfiguration* H3Op =
108 G4MoleculeTable::Instance()->GetConfiguration("H3Op");
109 G4MolecularConfiguration* H =
110 G4MoleculeTable::Instance()->GetConfiguration("H");
111 G4MolecularConfiguration* H2O2 =
112 G4MoleculeTable::Instance()->GetConfiguration("H2O2");
113
114 //------------------------------------------------------------------
115 // e_aq + e_aq + 2H2O -> H2 + 2OH-
116 G4DNAMolecularReactionData* reactionData =
117 new G4DNAMolecularReactionData(0.5e10 * (1e-3 * m3 / (mole * s)), e_aq, e_aq);
118 reactionData->AddProduct(OHm);
119 reactionData->AddProduct(OHm);
120 reactionData->AddProduct(H2);
121 theReactionTable->SetReaction(reactionData);
122 //------------------------------------------------------------------
123 // e_aq + *OH -> OH-
124 reactionData = new G4DNAMolecularReactionData(
125 2.95e10 * (1e-3 * m3 / (mole * s)), e_aq, OH);
126 reactionData->AddProduct(OHm);
127 theReactionTable->SetReaction(reactionData);
128 //------------------------------------------------------------------
129 // e_aq + H* + H2O -> H2 + OH-
130 reactionData = new G4DNAMolecularReactionData(
131 2.65e10 * (1e-3 * m3 / (mole * s)), e_aq, H);
132 reactionData->AddProduct(OHm);
133 reactionData->AddProduct(H2);
134 theReactionTable->SetReaction(reactionData);
135 //------------------------------------------------------------------
136 // e_aq + H3O+ -> H* + H2O
137 reactionData = new G4DNAMolecularReactionData(
138 2.11e10 * (1e-3 * m3 / (mole * s)), e_aq, H3Op);
139 reactionData->AddProduct(H);
140 theReactionTable->SetReaction(reactionData);
141 //------------------------------------------------------------------
142 // e_aq + H2O2 -> OH- + *OH
143 reactionData = new G4DNAMolecularReactionData(
144 1.41e10 * (1e-3 * m3 / (mole * s)), e_aq, H2O2);
145 reactionData->AddProduct(OHm);
146 reactionData->AddProduct(OH);
147 theReactionTable->SetReaction(reactionData);
148 //------------------------------------------------------------------
149 // *OH + *OH -> H2O2
150 reactionData = new G4DNAMolecularReactionData(
151 0.44e10 * (1e-3 * m3 / (mole * s)), OH, OH);
152 reactionData->AddProduct(H2O2);
153 theReactionTable->SetReaction(reactionData);
154 //------------------------------------------------------------------
155 // *OH + *H -> H2O
156 theReactionTable->SetReaction(1.44e10 * (1e-3 * m3 / (mole * s)), OH, H);
157 //------------------------------------------------------------------
158 // *H + *H -> H2
159 reactionData = new G4DNAMolecularReactionData(
160 1.20e10 * (1e-3 * m3 / (mole * s)), H, H);
161 reactionData->AddProduct(H2);
162 theReactionTable->SetReaction(reactionData);
163 //------------------------------------------------------------------
164 // H3O+ + OH- -> 2H2O
165 theReactionTable->SetReaction(1.43e11 * (1e-3 * m3 / (mole * s)), H3Op, OHm);
166 //------------------------------------------------------------------
167 }
168
169 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
170
171 void G4EmDNAChemistry::ConstructProcess()
172 {
173 auto pPhysicsListHelper = G4PhysicsListHelper::GetPhysicsListHelper();
174
175 //===============================================================
176 // Extend vibrational to low energy
177 // Anyway, solvation of electrons is taken into account from 7.4 eV
178 // So below this threshold, for now, no accurate modeling is done
179 //
180 G4VProcess* pProcess = G4ProcessTable::GetProcessTable()->
181 FindProcess("e-_G4DNAVibExcitation", "e-");
182
183 if (pProcess != nullptr)
184 {
185 G4DNAVibExcitation* pVibExcitation = (G4DNAVibExcitation*) pProcess;
186 G4VEmModel* pModel = pVibExcitation->EmModel();
187 G4DNASancheExcitationModel* pSancheExcitationMod =
188 dynamic_cast<G4DNASancheExcitationModel*>(pModel);
189 if(pSancheExcitationMod != nullptr)
190 {
191 pSancheExcitationMod->ExtendLowEnergyLimit(0.025 * eV);
192 }
193 }
194
195 //===============================================================
196 // Electron Solvatation
197 //
198 pProcess = G4ProcessTable::GetProcessTable()->FindProcess("e-_G4DNAElectronSolvation", "e-");
199
200 if (pProcess == nullptr)
201 {
202 pPhysicsListHelper->RegisterProcess(new G4DNAElectronSolvation("e-_G4DNAElectronSolvation"),
203 G4Electron::Definition());
204 }
205
206 //===============================================================
207 // Define processes for molecules
208 //
209 G4MoleculeTable* pMoleculeTable = G4MoleculeTable::Instance();
210 G4MoleculeDefinitionIterator iterator = pMoleculeTable->GetDefintionIterator();
211 iterator.reset();
212 while (iterator())
213 {
214 G4MoleculeDefinition* pMoleculeDef = iterator.value();
215
216 if (pMoleculeDef != G4H2O::Definition())
217 {
218 G4DNABrownianTransportation* pBrownianTransport = new G4DNABrownianTransportation();
219 pPhysicsListHelper->RegisterProcess(pBrownianTransport, pMoleculeDef);
220 }
221 else
222 {
223 pMoleculeDef->GetProcessManager()->AddRestProcess(new G4DNAElectronHoleRecombination(), 2);
224 G4DNAMolecularDissociation* pDissociationProcess = new G4DNAMolecularDissociation("H2O_DNAMolecularDecay");
225 pDissociationProcess->SetDisplacer(pMoleculeDef, new G4DNAWaterDissociationDisplacer);
226 pDissociationProcess->SetVerboseLevel(1);
227
228 pMoleculeDef->GetProcessManager()->AddRestProcess(pDissociationProcess, 1);
229 }
230 }
231
232 G4DNAChemistryManager::Instance()->Initialize();
233 }
234
235 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
236
237 void G4EmDNAChemistry::ConstructTimeStepModel(G4DNAMolecularReactionTable*
238 reactionTable)
239 {
240 G4VDNAReactionModel* reactionRadiusComputer = new G4DNASmoluchowskiReactionModel();
241 reactionTable->PrintTable(reactionRadiusComputer);
242
243 G4DNAMolecularStepByStepModel* stepByStep = new G4DNAMolecularStepByStepModel();
244 stepByStep->SetReactionModel(reactionRadiusComputer);
245 // ((G4DNAMoleculeEncounterStepper*) stepByStep->GetTimeStepper())->
246 // SetVerbose(5);
247
248 RegisterTimeStepModel(stepByStep, 0);
249 }
250