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Use ALK6 species name for >= C6 alkanes instead of ALK7 #2493

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Oct 3, 2024
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Use ALK6 species name for >= C6 alkanes instead of ALK7 #2493

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2 changes: 1 addition & 1 deletion CHANGELOG.md
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Expand Up @@ -13,7 +13,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
- Added new species ALK4N1 and ALK4N2 to Ox family in KPP
- Added Cloud-J input parameters to geoschem_config.yml in new photolysis sub-menu called cloud-j
- Added computation of water concentration to use in photolysis for application of UV absorption by water in Cloud-J v8
- Added ACO3, ACR, ACRO2, ALK4N{1,2,O}2, ALK4P, ALK7, APAN, APINN, APINO2, APINP, AROCMCHO, AROMCO3, AROMPN, BPINN, BPINO2, BPINON, BPINOO2, BPINOOH, BPINP, BUTN, BUTO2, C4H6, C96N, C96O2, C9602H, EBZ, GCO3, HACTA, LIMAL, LIMKB, LIMKET, LIMKO2, LIMN, LIMNB, LIMO2H, LIMO3, LIMO3H, LIMPAN, MEKCO3, MEKPN, MYRCO, PHAN, PIN, PINAL, PINO3, PINONIC, PINPAN, R7N{1,2}, R7O2, R7P, RNO3, STYR, TLFUO2, TLFUONE, TMB, ZRO2 to `species_database.yml` following Travis et al. 2024
- Added ACO3, ACR, ACRO2, ALK4N{1,2,O}2, ALK4P, ALK6, APAN, APINN, APINO2, APINP, AROCMCHO, AROMCO3, AROMPN, BPINN, BPINO2, BPINON, BPINOO2, BPINOOH, BPINP, BUTN, BUTO2, C4H6, C96N, C96O2, C9602H, EBZ, GCO3, HACTA, LIMAL, LIMKB, LIMKET, LIMKO2, LIMN, LIMNB, LIMO2H, LIMO3, LIMO3H, LIMPAN, MEKCO3, MEKPN, MYRCO, PHAN, PIN, PINAL, PINO3, PINONIC, PINPAN, R7N{1,2}, R7O2, R7P, RNO3, STYR, TLFUO2, TLFUONE, TMB, ZRO2 to `species_database.yml` following Travis et al. 2024
- Added TSOIL1 field to `State_Met` for use in HEMCO soil NOx extension. This should only be read in when the `UseSoilTemperature` option is true in HEMCO config

### Changed
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10 changes: 5 additions & 5 deletions KPP/custom/custom.eqn
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Expand Up @@ -133,7 +133,7 @@ ALK4N1 = IGNORE; {RO2 from ALKN2}
ALK4N2 = IGNORE; {RO2NO; >= C4 alkylnitrates from ALK4}
ALK4O2 = IGNORE; {RO2 from ALK4}
ALK4P = IGNORE; {CH3CH2CH2CH2OOH; Peroxide from ALK4O2}
ALK7 = IGNORE; {>= C6 alkanes}
ALK6 = IGNORE; {>= C6 alkanes}
AONITA = IGNORE; {Aerosol-phase organic nitrate from aromatic precursors}
APAN = IGNORE; {C3H3NO5; Acryloyl peroxynitrate}
AROMCHO = IGNORE; {C5H6O4}
Expand Down Expand Up @@ -432,7 +432,7 @@ R4N1 = IGNORE; {RO2 from R4N2}
R4N2 = IGNORE; {RO2NO; >= C4 alkylnitrates}
R4O2 = IGNORE; {RO2 from >= C4 biogenic organics}
R4P = IGNORE; {CH3CH2CH2CH2OOH; Peroxide from R4O2}
R7O2 = IGNORE; {RO2 from ALK7}
R7O2 = IGNORE; {RO2 from ALK6}
R7N1 = IGNORE; {RO2 from R7N2}
R7P = IGNORE; {Peroxide from R7O2}
R7N2 = IGNORE; {RO2NO; >= C6 alkylnitrates}
Expand Down Expand Up @@ -585,9 +585,9 @@ C3H8 + OH = A3O2 : GCARR_abc(1.97d-12,1.23d0,-675.0d0)
A3O2 + NO = NO2 + HO2 + RCHO : GC_RO2NO_B2_aca(2.90d-12, 350.0d0, 3.0d0); {2019/05/10; Fisher2018; JAF}
A3O2 + NO = NPRNO3 : GC_RO2NO_A2_aca(2.90d-12, 350.0d0, 3.0d0); {2019/05/10; Fisher2018; JAF}
PO2 + NO = NO2 + HO2 + CH2O + ALD2 : GCARR_ac(2.70d-12, 350.0d0);
// --- ALK7 chemistry from Lurman et al., 1986
ALK7 + OH = R7O2 : GCARR_ac(2.00d-11, -359.0d0);
ALK7 + NO3 = HNO3 + R7O2 : 6.0d-17;
// --- ALK6 chemistry from Lurman et al., 1986
ALK6 + OH = R7O2 : GCARR_ac(2.00d-11, -359.0d0);
ALK6 + NO3 = HNO3 + R7O2 : 6.0d-17;
R7O2 + NO = NO2 + 0.750RCHO + 0.250R4O2 +
0.250MEK + 0.750HO2 : GC_RO2NO_B2_aca(2.70d-12, 350.0d0, 7.0d0);
R7O2 + NO = R7N2 : GC_RO2NO_A2_aca(2.70d-12, 350.0d0, 7.0d0);
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10 changes: 5 additions & 5 deletions KPP/fullchem/fullchem.eqn
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Expand Up @@ -133,7 +133,7 @@ ALK4N1 = IGNORE; {RO2 from ALKN2}
ALK4N2 = IGNORE; {RO2NO; >= C4 alkylnitrates from ALK4}
ALK4O2 = IGNORE; {RO2 from ALK4}
ALK4P = IGNORE; {CH3CH2CH2CH2OOH; Peroxide from ALK4O2}
ALK7 = IGNORE; {>= C6 alkanes}
ALK6 = IGNORE; {>= C6 alkanes}
AONITA = IGNORE; {Aerosol-phase organic nitrate from aromatic precursors}
APAN = IGNORE; {C3H3NO5; Acryloyl peroxynitrate}
AROMCHO = IGNORE; {C5H6O4}
Expand Down Expand Up @@ -432,7 +432,7 @@ R4N1 = IGNORE; {RO2 from R4N2}
R4N2 = IGNORE; {RO2NO; >= C4 alkylnitrates}
R4O2 = IGNORE; {RO2 from >= C4 biogenic organics}
R4P = IGNORE; {CH3CH2CH2CH2OOH; Peroxide from R4O2}
R7O2 = IGNORE; {RO2 from ALK7}
R7O2 = IGNORE; {RO2 from ALK6}
R7N1 = IGNORE; {RO2 from R7N2}
R7P = IGNORE; {Peroxide from R7O2}
R7N2 = IGNORE; {RO2NO; >= C6 alkylnitrates}
Expand Down Expand Up @@ -585,9 +585,9 @@ C3H8 + OH = A3O2 : GCARR_abc(1.97d-12,1.23d0,-675.0d0)
A3O2 + NO = NO2 + HO2 + RCHO : GC_RO2NO_B2_aca(2.90d-12, 350.0d0, 3.0d0); {2019/05/10; Fisher2018; JAF}
A3O2 + NO = NPRNO3 : GC_RO2NO_A2_aca(2.90d-12, 350.0d0, 3.0d0); {2019/05/10; Fisher2018; JAF}
PO2 + NO = NO2 + HO2 + CH2O + ALD2 : GCARR_ac(2.70d-12, 350.0d0);
// --- ALK7 chemistry from Lurman et al., 1986
ALK7 + OH = R7O2 : GCARR_ac(2.00d-11, -359.0d0);
ALK7 + NO3 = HNO3 + R7O2 : 6.0d-17;
// --- ALK6 chemistry from Lurman et al., 1986
ALK6 + OH = R7O2 : GCARR_ac(2.00d-11, -359.0d0);
ALK6 + NO3 = HNO3 + R7O2 : 6.0d-17;
R7O2 + NO = NO2 + 0.750RCHO + 0.250R4O2 +
0.250MEK + 0.750HO2 : GC_RO2NO_B2_aca(2.70d-12, 350.0d0, 7.0d0);
R7O2 + NO = R7N2 : GC_RO2NO_A2_aca(2.70d-12, 350.0d0, 7.0d0);
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6 changes: 3 additions & 3 deletions KPP/fullchem/gckpp_Monitor.F90
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Expand Up @@ -49,7 +49,7 @@ MODULE gckpp_Monitor
'TLFUONE ','BrNO2 ','C2H2 ', & ! index 58 - 60
'H1211 ','INO ','N2O ', & ! index 61 - 63
'NIT ','NITs ','PINONIC ', & ! index 64 - 66
'N ','OCS ','ALK7 ', & ! index 67 - 69
'N ','OCS ','ALK6 ', & ! index 67 - 69
'ETHN ','BZCO3H ','HACTA ', & ! index 70 - 72
'HI ','PINO3H ','CHCl3 ', & ! index 73 - 75
'Cl2O2 ','IBr ','CH2Br2 ', & ! index 76 - 78
Expand Down Expand Up @@ -223,8 +223,8 @@ MODULE gckpp_Monitor
' A3O2 + NO --> POx + RCHO + NO2 + HO2 ', & ! index 63
' A3O2 + NO --> NPRNO3 ', & ! index 64
' PO2 + NO --> POx + CH2O + ALD2 + NO2 + HO2 ', & ! index 65
' ALK7 + OH --> R7O2 ', & ! index 66
' ALK7 + NO3 --> LOx + R7O2 + HNO3 ', & ! index 67
' ALK6 + OH --> R7O2 ', & ! index 66
' ALK6 + NO3 --> LOx + R7O2 + HNO3 ', & ! index 67
' R7O2 + NO --> POx + 0.25 MEK + 0.75 RCHO + 0.25 R4O2 + NO2 + 0.75 HO2 ', & ! index 68
' R7O2 + NO --> R7N2 ', & ! index 69
' R7O2 + HO2 --> R7P ', & ! index 70
Expand Down
2 changes: 1 addition & 1 deletion KPP/fullchem/gckpp_Parameters.F90
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Expand Up @@ -130,7 +130,7 @@ MODULE gckpp_Parameters
INTEGER, PARAMETER :: ind_PINONIC = 66
INTEGER, PARAMETER :: ind_N = 67
INTEGER, PARAMETER :: ind_OCS = 68
INTEGER, PARAMETER :: ind_ALK7 = 69
INTEGER, PARAMETER :: ind_ALK6 = 69
INTEGER, PARAMETER :: ind_ETHN = 70
INTEGER, PARAMETER :: ind_BZCO3H = 71
INTEGER, PARAMETER :: ind_HACTA = 72
Expand Down
32 changes: 16 additions & 16 deletions run/CESM/HEMCO_Config.rc
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Expand Up @@ -1557,13 +1557,13 @@ ch
0 CEDS_C5H12_SLV $ROOT/CEDS/v2021-06/$YYYY/ALK4_pentanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_pentanes_slv 1750-2019/1-12/1/0 C xy kg/m2/s ALK4 2407/707 1 5
0 CEDS_C5H12_WST $ROOT/CEDS/v2021-06/$YYYY/ALK4_pentanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_pentanes_wst 1750-2019/1-12/1/0 C xy kg/m2/s ALK4 26 1 5

0 CEDS_C6H14_AGR $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_agr 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 2401 1 5
0 CEDS_C6H14_ENE $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_ene 1750-2019/1-12/1/0 C xyL* kg/m2/s ALK7 2406/706/315 1 5
0 CEDS_C6H14_IND $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_ind 1750-2019/1-12/1/0 C xyL* kg/m2/s ALK7 2407/707/316 1 5
0 CEDS_C6H14_TRA $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_tra 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 2411/711 1 5
0 CEDS_C6H14_RCO $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_rco 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 2409/709 1 5
0 CEDS_C6H14_SLV $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_slv 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 2407/707 1 5
0 CEDS_C6H14_WST $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_wst 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 26 1 5
0 CEDS_C6H14_AGR $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_agr 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 2401 1 5
0 CEDS_C6H14_ENE $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_ene 1750-2019/1-12/1/0 C xyL* kg/m2/s ALK6 2406/706/315 1 5
0 CEDS_C6H14_IND $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_ind 1750-2019/1-12/1/0 C xyL* kg/m2/s ALK6 2407/707/316 1 5
0 CEDS_C6H14_TRA $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_tra 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 2411/711 1 5
0 CEDS_C6H14_RCO $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_rco 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 2409/709 1 5
0 CEDS_C6H14_SLV $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_slv 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 2407/707 1 5
0 CEDS_C6H14_WST $ROOT/CEDS/v2021-06/$YYYY/ALK4_hexanes-em-anthro_CMIP_CEDS_$YYYY.nc ALK4_hexanes_wst 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 26 1 5

0 CEDS_C2H4_AGR $ROOT/CEDS/v2021-06/$YYYY/C2H4-em-anthro_CMIP_CEDS_$YYYY.nc C2H4_agr 1750-2019/1-12/1/0 C xy kg/m2/s C2H4 2401 1 5
0 CEDS_C2H4_ENE $ROOT/CEDS/v2021-06/$YYYY/C2H4-em-anthro_CMIP_CEDS_$YYYY.nc C2H4_ene 1750-2019/1-12/1/0 C xyL* kg/m2/s C2H4 2406/706/315 1 5
Expand Down Expand Up @@ -1653,13 +1653,13 @@ ch
0 CEDS_TMB_SLV $ROOT/CEDS/v2021-06/$YYYY/TMB-em-anthro_CMIP_CEDS_$YYYY.nc TMB_slv 1750-2019/1-12/1/0 C xy kg/m2/s HCOOH 26 1 5
0 CEDS_TMB_WST $ROOT/CEDS/v2021-06/$YYYY/TMB-em-anthro_CMIP_CEDS_$YYYY.nc TMB_wst 1750-2019/1-12/1/0 C xy kg/m2/s HCOOH 26 1 5

0 CEDS_OTH_AGR $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_agr 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 26 1 5
0 CEDS_OTH_ENE $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_ene 1750-2019/1-12/1/0 C xyL* kg/m2/s ALK7 26/315 1 5
0 CEDS_OTH_IND $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_ind 1750-2019/1-12/1/0 C xyL* kg/m2/s ALK7 26/316 1 5
0 CEDS_OTH_TRA $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_tra 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 26 1 5
0 CEDS_OTH_RCO $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_rco 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 26 1 5
0 CEDS_OTH_SLV $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_slv 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 26 1 5
0 CEDS_OTH_WST $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_wst 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 26 1 5
0 CEDS_OTH_AGR $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_agr 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 26 1 5
0 CEDS_OTH_ENE $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_ene 1750-2019/1-12/1/0 C xyL* kg/m2/s ALK6 26/315 1 5
0 CEDS_OTH_IND $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_ind 1750-2019/1-12/1/0 C xyL* kg/m2/s ALK6 26/316 1 5
0 CEDS_OTH_TRA $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_tra 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 26 1 5
0 CEDS_OTH_RCO $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_rco 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 26 1 5
0 CEDS_OTH_SLV $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_slv 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 26 1 5
0 CEDS_OTH_WST $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_wst 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 26 1 5
)))CEDSv2

#==============================================================================
Expand Down Expand Up @@ -2690,7 +2690,7 @@ ch
0 CEDS_MEK_SHP $ROOT/CEDS/v2021-06/$YYYY/MEK-em-anthro_CMIP_CEDS_$YYYY.nc MEK_shp 1750-2019/1-12/1/0 C xy kg/m2/s MEK 26 10 4
0 CEDS_HCOOH_SHP $ROOT/CEDS/v2021-06/$YYYY/HCOOH-em-anthro_CMIP_CEDS_$YYYY.nc HCOOH_shp 1750-2019/1-12/1/0 C xy kg/m2/s HCOOH 26 10 4
0 CEDS_TMB_SHP $ROOT/CEDS/v2021-06/$YYYY/TMB-em-anthro_CMIP_CEDS_$YYYY.nc TMB_shp 1750-2019/1-12/1/0 C xy kg/m2/s HCOOH 26 10 4
0 CEDS_OTH_SHP $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_shp 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 26 10 4
0 CEDS_OTH_SHP $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_shp 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 26 10 4
)))HTAPv3_SHIP

(((CEDSv2_SHIP
Expand Down Expand Up @@ -2725,7 +2725,7 @@ ch
0 CEDS_MEK_SHP $ROOT/CEDS/v2021-06/$YYYY/MEK-em-anthro_CMIP_CEDS_$YYYY.nc MEK_shp 1750-2019/1-12/1/0 C xy kg/m2/s MEK 26 10 5
0 CEDS_HCOOH_SHP $ROOT/CEDS/v2021-06/$YYYY/HCOOH-em-anthro_CMIP_CEDS_$YYYY.nc HCOOH_shp 1750-2019/1-12/1/0 C xy kg/m2/s HCOOH 26 10 5
0 CEDS_TMB_SHP $ROOT/CEDS/v2021-06/$YYYY/TMB-em-anthro_CMIP_CEDS_$YYYY.nc TMB_shp 1750-2019/1-12/1/0 C xy kg/m2/s HCOOH 26 10 5
0 CEDS_OTH_SHP $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_shp 1750-2019/1-12/1/0 C xy kg/m2/s ALK7 26 10 5
0 CEDS_OTH_SHP $ROOT/CEDS/v2021-06/$YYYY/OTHER_VOC-em-anthro_CMIP_CEDS_$YYYY.nc OTHER_VOC_shp 1750-2019/1-12/1/0 C xy kg/m2/s ALK6 26 10 5

#-----------------------------------------------------
# AEROSOL NUMBER EMISSIONS FOR CEDS in CESM - hplin 8/11/22
Expand Down
2 changes: 1 addition & 1 deletion run/CESM/geoschem_config.yml
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Expand Up @@ -107,7 +107,7 @@ operations:
- ALK4
- ALK4N2
- ALK4P
- ALK7
- ALK6
- AONITA
- APAN
- APINP
Expand Down
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