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chem.inp.hyyt
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chem.inp.hyyt
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# Input_chem starts with 1 line with a % with the total number of chemicals( inclusive INERT) and the number of reactions
# the exact number of reactions is not inportant but it should be large enough
% 26 29
# followed by a line with all the chemicals (output will be in the same order )
# the line above it should start with a @ (No comments in between)
# RJ 16-05-2013 Note that reactions 22-27 are not in Table 1 of the Janssen'12 ACP paper, while they should be!
# The effect of using the current chemistry scheme in stead of the one in the paper is fortunately minor...
@ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0 21 22 23 24 25 26
INERT O3 O1D NO NO2 CH4 CH2O CH3O2 MVK ISO IRO2 OH HO2 CO H2O PRODUC O2 N2 HNO3 H2O2 NO3 N2O5 TERP CiT TRO2 OAbg
0.0 31.0 0.0 0.04 0.1 1800. 0.0 0.0 0.0 0.0 0.0 0.0 0. 100. 0.0 0.0 .2e09 .8e09 0. 0.0 0. 0. 0.0 0.0 0.0 0.8 !CBL concentration
0.0 39.0 0.0 0.0 0.2 1800. 0.0 0.0 0.0 0.0 0.0 0.0 0. 100. 0.0 0.0 .2e09 .8e09 0. 0.0 0. 0. 0.0 0.0 0.0 0.2 !FT conc.
1.0 -0.2 0.0 0.004 0.0 0.0 0.0 0.0 0.0 0.01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0. 0.0 0. 0. 15e-3 0.0 0.0 0.0 !CBL emission
1 2 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 !flux function
# 0= no flux 1=constant flux during run, 2=sinusoidal, 3=constant from day start till day end,
# 4= like a cosine or 5= dry deposition(specify Vd)
#--------------------------------------------------------------------------------------------------------------
# kr2nd |Name |Rad |func1| A | B | C | D | E | F | G | chemical reaction
# | |Dep | | | | | | | | | with inactive species
# |5char |int |int | real | real | real | real | real | real | real | in ( )
#---------------------------------------------------------------------------------------------------------------
2.e-5 R_01 1 2 3.83e-5 -.575 1.2 1.0 1.0 1.0 1.0 O3 + (hv) -> O1D + O2
1.0 R_02 0 2 1.63e-10 60 1.0 1.0 1.0 1.0 1.0 O1D + H2O -> 2OH
1.0 R_03 0 2 2.15e-11 110 1.0 1.0 1.0 1.0 1.0 O1D + N2 -> O3
1.0 R_04 0 2 3.30e-11 55 1.0 1.0 1.0 1.0 1.0 O1D + O2 -> O3
0.0167 R_05 1 2 1.67e-2 -.575 1.2 1.0 1.0 1.0 1.0 NO2 + (O2) -> NO + O3
1.0 R_06 1 2 1.47e-4 -.575 1.2 1.0 1.0 1.0 1.0 CH2O + (hv) -> HO2
1.0 R_07 0 1 2.40e-13 1.0 1.0 1.0 1.0 1.0 1.0 OH + CO -> HO2 + (CO2)
1.0 R_08 0 2 2.45e-12 -1775. 1.0 1.0 1.0 1.0 1.0 OH + CH4 -> CH3O2
1.0 R_09 0 1 1.00e-10 1.0 1.0 1.0 1.0 1.0 1.0 OH + ISO -> IRO2
1.0 R_10 0 1 2.40e-11 1.0 1.0 1.0 1.0 1.0 1.0 OH + MVK -> HO2 + CH2O
1.0 R_11 0 2 4.80e-11 250 1.0 1.0 1.0 1.0 1.0 OH + HO2 -> H2O + (O2)
1.0 R_12 0 2 2.90e-12 -160 1.0 1.0 1.0 1.0 1.0 OH + H2O2 -> H2O + HO2
1.0 R_13 0 2 3.50e-12 250. 1.0 1.0 1.0 1.0 1.0 HO2 + NO -> OH + NO2
1.0 R_14 0 2 2.8e-12 300. 1.0 1.0 1.0 1.0 1.0 CH3O2 + NO -> HO2 + NO2 + CH2O
1.0 R_15 0 1 1.00e-11 1.0 1.0 1.0 1.0 1.0 1.0 IRO2 + NO -> HO2 + NO2 + MVK + CH2O
1.0 R_16 0 2 5.50e-12 125 1.0 1.0 1.0 1.0 1.0 OH + CH2O -> HO2
1.0 R_17 0 6 2.20e-13 600 1.9e-33 980 1.4e-21 2200 1.0 2HO2 -> H2O2 + (O2)
1.0 R_18 0 2 4.10e-13 750 1.0 1.0 1.0 1.0 1.0 CH3O2 + HO2 -> PRODUC
1.0 R_19 0 1 1.50e-11 750 1.0 1.0 1.0 1.0 1.0 IRO2 + HO2 -> 0OH + PRODUC
1.0 R_20 0 2 3.50e-12 340 1.0 1.0 1.0 1.0 1.0 OH + NO2 -> HNO3
1.0 R_21 0 2 3.00e-12 -1500 1.0 1.0 1.0 1.0 1.0 NO + O3 -> NO2 + (O2)
1.0 R_22 0 2 1.8e-11 110 1.0 1.0 1.0 1.0 1.0 NO + NO3 -> 2NO2
1.0 R_23 0 2 1.4e-13 -2470 1.0 1.0 1.0 1.0 1.0 NO2 + O3 -> NO3 + O2
1.0 R_24 0 4 3.6e-30 -4.1 0.0 1.9e-12 0.2 0.0 .35 NO2 + NO3 -> N2O5
1.0 R_25 0 5 1.3e-3 -3.5 -11000 9.7e14 0.1 -11080 .35 N2O5 -> NO3 + NO2
1.0 R_26 0 2 2.5e-22 0.0 1.0 1.0 1.0 1.0 1.0 N2O5 + H2O -> 2HNO3
1.0 R_27 0 7 1.8e-39 1.0 0.0 0.0 1.0 1.0 1.0 N2O5 + 2H2O -> 2HNO3 + H2O
1.0 R_28 0 2 5.0e-16 -530 1.0 1.0 1.0 1.0 1.0 TERP + O3 -> CiT
1.0 R_29 0 2 1.21e-11 436 1.0 1.0 1.0 1.0 1.0 TERP + OH -> CiT
$ end of chemical reactions specified by $ as first character on line
# for terpenes: A, B from Atkinson'03, Chem. Rev., but watch out: they use K=A*exp(-B/T) !!! so all B values have to change sign!
# function = 0 => Meaning K colum kn2rd in PPB*sec no temp dependence
# function = 1 => K = A (cm3/molecule*sec) no temp dependence
# MEANING of A..G K = A
# function = 2 => K = K (cm3/molecule*sec)
# MEANING of A..G K = A * exp (B/T)
# function = 3 => K = K (cm3/molecule*s)
# MEANING of A..G K = A * (T/B)^C * exp (D/T)
# function = 4 => K = K'* K"/(K'+ K")* G (cm3/molecule*sec)
# MEANING of A..G K'= A * (T/300)^B * exp(C/T)[M] K" = D * (T/300)^E * exp(F/T) Fc = G
# function = 5 => K = K'* K"/(K'+ K")* G (/sec)
# MEANING of A..G K'= A * (T/300)^B * exp(C/T)[M] K" = D * (T/300)^E * exp(F/T) Fc = G
# function = 6 => K = (K'+ K")*(1+K'") (cm3/molecule*s)
# special for 2HO2 ->H2O2 + (O2) because if fact there are 2 reactions
# MEANING of A..G K'= A * exp (B/T) K"= C * exp(D/T)[M] K'" = 1 + E * exp(F/T)[H20]
# function = 7 => K = K (cm6/molecule2*s)for above R63Ab reaction K = A * (T/1)^0 * exp(0/T)=A*1*1 = A
# MEANING of A..G K = A * (T/B)^C * exp (D/T)
# function for photolysis reactions
# function = 0 => ! constant independent of sza, K read from colum kn2rd
# Keff = kn2rd
# function = 1 => ! constant independent of sza
# Keff = A
# function = 2 =>) ! exponential function
# Keff = A * exp(B / coszen)
# function = 3 => ! powerfunction
# Keff = A * coszen ** B
# function = 4 => ! powerfunction but special for JO3 because of dependence on H2O and Air
# Keff = A * (coszen ** B) * D*[H2O] / (D*[H2O] + E*[M])
# function = any other number =>
# Keff = 1.
#