| Geant4 Cross Reference |
1 #--------------------------------------------- 1 #--------------------------------------------------------------------
2 # List of Chemical Reactions for Water Radioly 2 # List of Chemical Reactions for Water Radiolysis
3 # -- Reaction rates in [1/s/(mole/l)] for se 3 # -- Reaction rates in [1/s/(mole/l)] for second order reactions
4 # -- Reaction rates in [1/s] for first order 4 # -- Reaction rates in [1/s] for first order reactions
5 # -- Concentration of scavengers in [mole/l] 5 # -- Concentration of scavengers in [mole/l]
6 # 6 #
7 # Based on the chemical reactions of G4EmDNACh 7 # Based on the chemical reactions of G4EmDNAChemistry_option1
8 # Reaction types based on Frongillo et al., Ra 8 # Reaction types based on Frongillo et al., Rad. Phys. Chem., 1998
9 # Reaction rates from Plante and Devroye, Rad. 9 # Reaction rates from Plante and Devroye, Rad. Phys. Chem., 2017
10 # Reaction rates with the scavengers based on 10 # Reaction rates with the scavengers based on Wasselin-Trupin et al.,
11 # Rad. Phys. Chem., 2002 11 # Rad. Phys. Chem., 2002
12 #--------------------------------------------- 12 #--------------------------------------------------------------------
13 13
14 14
15 # Definition of scavengers --------------- 15 # Definition of scavengers ---------------
16 # scavenger: NAME CONCENTRATION [mole/l] 16 # scavenger: NAME CONCENTRATION [mole/l]
17 #----------------------------------------- 17 #-----------------------------------------
18 scavenger: NO2- 10.e-3 18 scavenger: NO2- 10.e-3
19 scavenger: NO3- 0.5e-3 19 scavenger: NO3- 0.5e-3
20 20
21 21
22 # Reactions between radio-induced species ---- 22 # Reactions between radio-induced species --------------------
23 # REACTANTS -> PRODUCTS , RATE [1/s/(mole/l)] 23 # REACTANTS -> PRODUCTS , RATE [1/s/(mole/l)] or [1/s] TYPE
24 #--------------------------------------------- 24 #-------------------------------------------------------------
25 e_aq + e_aq + [H2O] + [H2O] -> H2 + OH- + OH- 25 e_aq + e_aq + [H2O] + [H2O] -> H2 + OH- + OH- , 6.36e9 type_3
26 e_aq + °OH -> OH- , << 26 e_aq + OH -> OH- , 2.95e10 type_2
27 e_aq + H + [H2O] -> H2 + OH- , 27 e_aq + H + [H2O] -> H2 + OH- , 2.50e10 type_1
28 e_aq + H3O+ -> H + [H2O] , 28 e_aq + H3O+ -> H + [H2O] , 2.11e10 type_4
29 e_aq + H2O2 -> OH- + °OH , << 29 e_aq + H2O2 -> OH- + OH , 1.10e10 type_2
30 °OH + °OH -> H2O2 , << 30 OH + OH -> H2O2 , 5.50e9 type_2
31 °OH + H -> [H2O] , << 31 OH + H -> [H2O] , 1.55e10 type_2
32 H + H -> H2 , 32 H + H -> H2 , 5.03e9 type_1
33 H3O+ + OH- -> [H2O] + [H2O] , 33 H3O+ + OH- -> [H2O] + [H2O] , 1.13e11 type_3
34 34
35 35
36 # Reactions with the scavengers 36 # Reactions with the scavengers
37 # Specify the scavenger with [] 37 # Specify the scavenger with []
38 #------------------------------- 38 #-------------------------------
39 °OH + [NO2-] -> [NO2] + OH- , 8.e9 type_ << 39 OH + [NO2-] -> [NO2] + OH- , 8.e9 type_6 # NO2 not implemented; reaction with one product
40 e_aq + [NO2-] -> [NO2--] , 3.5e9 type_6 40 e_aq + [NO2-] -> [NO2--] , 3.5e9 type_6 # NO2-- not implemented; reaction without product
41 e_aq + [NO3-] -> [NO3--] , 9.7e9 type_6 41 e_aq + [NO3-] -> [NO3--] , 9.7e9 type_6 # NO3-- not implemented; reaction without product