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'''''[[Species in GEOS-Chem|Previous]] | [[GEOS-Chem species: Dry deposition metadata|Next]] || [[Guide to species in GEOS-Chem]]'''''
 
'''''[[Species in GEOS-Chem|Previous]] | [[GEOS-Chem species: Dry deposition metadata|Next]] || [[Guide to species in GEOS-Chem]]'''''

Revision as of 21:55, 12 May 2020

Previous | Next | Guide to species in GEOS-Chem

  1. Species in GEOS-Chem
  2. Henry's law parameters
  3. Dry deposition parameters
  4. Wet deposition parameters
  5. GEOS-Chem species database
  6. GEOS-Chem species units
  7. Adding passive species to GEOS-Chem
  8. Species indexing in GEOS-Chem


On this page, we list the Henry's law constants for each species in GEOS-Chem.

Overview

Definition of Henry's law constants

The table lists the Henry's law constants for each species as defined in the dry deposition and wet deposition modules in GEOS-Chem v11-01 and prior versions. These constants are:

Constant Units Description Also known as
DD_Hstar M atm-1 This is the Henry's law solubility constant (for T = 298.15 K and pH = 7) that is used in the GEOS-Chem dry deposition module. We use pH = 7 because this is the pH value of plant stomata.

NOTE: the DD_Hstar value as used in the GEOS-Chem dry deposition module is tuned to produce the correct depositon velocity. So that is why species can have different values for DD_Hstar and Henry_K0.

  • Hcp
  • Kstar298
Henry_K0 M atm-1 This is the Henry's law solubility constant (for T = 298.15 K and pH = 4.5) that is currently used in the GEOS-Chem wet deposition module.
  • Hcp
  • Kstar298
Henry_CR K This is the Henry's law volatility constant that is currently used in the GEOS-Chem wet deposition module.
  • H_298R
  • d(ln Hcp) / d(1/T)

--Bob Yantosca (talk) 20:35, 11 May 2020 (UTC)

Computing the effective Henry's law constant in wet deposition

Christoph Keller has written a module (GeosUtil/henry_mod.F) to compute the effective Henry's law constant given the Henry_K0 and Henry_CR parameters listed above.

This computation requires two steps.

1. If the value of K0 for a given species from in the table above is in units of mol m-3 Pa-1, then convert this to M atm-1 by multiplying by 9.86923 x 10-3. The formulae below require Hcp in M atm-1.
2. Call routine CALC_KH in GeosUtil/henry_mod.F to compute the dimensionless liquid over gas Henry's law constant at a given temperature T . This routine uses the following formula:
     KH = K0 * EXP( CR * ( 1/T - 1/298.15 ) ) * R * T / ATM
where
  1. K0 is the Henry's law solubility constant, in M atm-1,
  2. CR is the Henry's law volatility constant, in K,
  3. T is the temperature in K,
  4. R is the universal gas constant = 8.3144621 J K-1 mol-1,
  5. ATM is the reference pressure at STP = 101.325 mPa, and
  6. 298.15 is the reference temperature (in K) at STP

--Bob Yantosca (talk) 20:57, 11 May 2020 (UTC)

Henry's law constants used in GEOS-Chem

Search for species alphabetically: (A-B) (C-D-E-F-G) (H) (I) (J-K-L-M) (N-O-P-Q) (R through Z)

A-B

Species FullName DD_Hstar
[M atm-1] 		Henry_K0
[M atm-1] 		Henry_CR
[K] 		References
ACET Acetone 1.0e+5 27.4 5500.0
ACTA Acetic acid 4100.0 4050.0 6200.0
ALD2 Acetaldehyde 11.0 13.2 5900.0 Bates and Jacob 2019
ASOG1
ASOG2
ASOG3 		Lumped non-volatile gas products of light aromatics + IVOCs 1.0e+5 1.0e+5 6039.0 Havala Pye
ATOOH ATO2 peroxide 294.0 294.0 5200.0 Bates and Jacob 2019
Br2 Molecular bromine 7.6e-01 7.6e-01 3720 Yang et al 2005
BrNO3 Bromine nitrate 1.00e+20 Sander

C-D-E-F-G

Species FullName DD_Hstar
[M atm-1] 		Henry_K0
[M atm-1] 		Henry_CR
[K] 		References
C2H6 Ethane 0.00193 2400.0 Bates and Jacob 2019
C3H8 Propane 0.00152 2400.0 Bates and Jacob 2019
CH2Br2 Dibromomethane 1.22 5000.0 Bates and Jacob 2019
CH2O Formaldehyde 3000.0 3240.0 6800.0 Bates and Jacob 2019
CH3Br Methyl bromide 0.132 2800.0 Bates and Jacob 2019
CH3I Methyl iodide 0.20265 3600.0
CHBr3 Bromoform 1.72 5200.0 Bates and Jacob 2019
Cl2 Molecular chlorine 0.092 0.092 2000.0 X. Wang et al 2020 (in GEOS-Chem 12.9.0+)
ClNO2 Nitryl chloride 0.045 X. Wang et al 2020 (in GEOS-Chem 12.9.0+)
ClNO3 Chlorine nitrate 1e+20 X. Wang et al 2020 (in GEOS-Chem 12.9.0+)
ClO Chlorine monoxide 0.7 X. Wang et al 2020 (in GEOS-Chem 12.9.0+)
ClOO Chlorine dioxide 1.0 1.0 3500.0 X. Wang et al 2020 (in GEOS-Chem 12.9.0+)
DMS Dimethyl sulfide 0.48 3100.0
EOH Ethanol 190.0 193.0 6400.0 Bates and Jacob 2019
ETHLN Ethanol nitrate 2.0e+6 17000.0 9200.0 Bates and Jacob 2019
ETNO3 Ethyl nitrate 1.6 1.6 5400.0
ETP Ethylhydroperoxide 294.0 334.0 6000.0 Bates and Jacob 2019
GLYC Glycoaldehyde 41000.0 41500.0 4600.0 Bates and Jacob 2019
GLYX Glyoxal 3.6e+5 4.15e+5 7500.0 Bates and Jacob 2019

H

Species FullName DD_Hstar
[M atm-1] 		Henry_K0
[M atm-1] 		Henry_CR
[K] 		References
H2O2 Hydrogen peroxide 5.0e+8 83000.0 7400.0 Jacob et al 2000
HAC Hydroxyacetone 1.4e+6 7800.0 0.0 Bates and Jacob 2019
HBr Hypobromic acid 7.1e+15 7.1e+13 10200.0
  • HSTAR: p-TOMCAT (cf. Dean 1992)
  • K0 and CR: Yang et al 2005.
HC5A isoprene-4,1-hydroxyaldehyde 7800.0 7800.0 0.0 Bates and Jacob 2019


HCl Hydrochloric acid 2.05e+06 7.10e+15 11000 In GEOS-Chem 12.8.0 and prior:
  • HSTAR: Seb Eastham (17 Apr 2013)
  • K0, CR: Yang et al 2005
HCl Hydrochloric acid 2.05e+13 7.0e+10 11000.0 In GEOS-Chem 12.9.0 and later:
  • X. Wang et al 2020
Hg0 Elemental mercury 0.11
Hg2 Divalent mercury 1.00e+14 1.40e+06 8400
  • HSTAR: Helen Amos (23 Sep 2011)
  • K0, CR: Lindqvist & Rhode 1985
HI Hydrogen iodide 2.35e+16 7.43e+13 3187.2
HMHP Hydroxymethyl hydroperoxide 1.3e+6 1.3e+6 5200.0 Bates and Jacob 2019
HMML hydroxymethyl-methyl-a-lactone 1.2e+5 1.2e+5 7200.0 Bates and Jacob 2019


HNO3 Nitric acid 1.0e+14 In GEOS-Chem 12.8.1 and prior
HNO3 Nitric acid 1.0e+15 83000.0 7400.0 X. Wang et al 2020 (in GEOS-Chem 12.9.0+)
HOBr Hypobromous acid 6100.0 6100.0 6014.0 X. Wang et al 2020 (in GEOS-Chem 12.9.0+)
HOCl Hypochlorous acid 650.0 650.0 5900.0
HOI Hypoiodous acid 15400.0 15400.0 8371.0
HONIT 2nd gen monoterpene organic nitrate 2.0e+6 2.69e+13 5487.0
HPALD1 d-4,1-C5-hydroperoxyaldehyde 40000.0 Bates and Jacob 2019
HPALD2 d-1,4-C5-hydroperoxyaldehyde 40000.0 Bates and Jacob 2019
HPALD3 b-2,1-C5-hydroperoxyaldehyde 40000.0 Bates and Jacob 2019
HPALD4 b-3,4-C5-hydroperoxyaldehyde 40000.0 Bates and Jacob 2019
HPETHNL Hydroperoxy ethanal 41000.0 41000.0 4600.0 Bates and Jacob 2019

I

Species FullName DD_Hstar
[M atm-1] 		Henry_K0
[M atm-1] 		Henry_CR
[K] 		References
I2 Molecular iodine 2.7 2.7 7507.4
I2O2 Diiodine dioxide 1e+20 1e+20 18900.0
I2O3 Diiodine trioxide 1e+20 1e+20 13400.0
I2O4 Diiodine tetraoxide 1e+20 1e+20 13400.0
IBr Iodine monobromide 24.3 24.0 4916.7
ICHE Isoprene hydroxy-carbonyl-epoxides 8.0e+7 8.0e+7 0.0 Bates and Jacob 2019
ICl Iodine monochloride 111.0 111.0 2105.5
ICPDH Isoprene dihydroxy hydroperoxycarbonyl 1.0e+8 1.0e+8 7200.0 Bates and Jacob 2019
IDC Lumped isoprene dicarbonyls 40000.0 Bates and Jacob 2019
IDCHP Isoprene dicarbonyl hydroxy dihydroperoxide 1.0e+8 1.0e+8 7200.0 Bates and Jacob 2019
IDHDP Isoprene dihydroxy dihydroperoxide 1.0e+8 1.0e+8 7200.0 Bates and Jacob 2019
IDHPE Isoprene dihydroxy hydroperoxy epoxide 1.0e+8 1.0e+8 7200.0 Bates and Jacob 2019
IDN Lumped isoprene dinitrates 1.0e+8 1.0e+8 7200.0 Bates and Jacob 2019
IEPOXA trans-Beta isoprene epoxydiol 8.0e+7 8.0e+7 0.0
IEPOXB cis-Beta isoprene epoxydiol 8.0e+7 8.0e+7 0.0
IEPOXD Delta isoprene epoxydiol 8.0e+7 8.0e+7 0.0
IHN1 Isoprene-d-4,1-hydroxynitrate 2.0e+6 17000.0 9200.0 Bates and Jacob 2019
IHN2 Isoprene-b-1,2-hydroxynitrate 2.0e+6 17000.0 9200.0 Bates and Jacob 2019
IHN3 Isoprene-b-4,3-hydroxynitrate 2.0e+6 17000.0 9200.0 Bates and Jacob 2019
IHN4 Isoprene-d-4,1-hydroxynitrate 2.0e+6 17000.0 9200.0 Bates and Jacob 2019
INPB Lumped b-hydroperoxy isoprene nitrates 2.0e+6 17000.0 9200.0 Bates and Jacob 2019
INPD Lumped d-hydroperoxy isoprene nitrates 2.0e+6 17000.0 9200.0 Bates and Jacob 2019
IONO Nitryl iodide 0.3 0.3 7240.4
IONO2 Iodine nitrate 1e+20 1e+20 3980.0
ISOP Isoprene 0.0345 4400.0
ITCN lumped isoprene tetrafunctional carbonylnitrates 1.0e+8 1.0e+8 7200.0 Bates and Jacob 2019
ITHN Lumped isoprene tetrafunctional hydroxynitrates 1.0e+8 1.0e+8 7200.0 Bates and Jacob 2019

J-K-L-M

Species FullName DD_Hstar
[M atm-1] 		Henry_K0
[M atm-1] 		Henry_CR
[K] 		References
LIMO Limonene 0.07 0.07 0.0 Havala Pye
LVOC Gas-phase low-volatility non-IEPOX product of RIP ox 1.0e+8 1.0e+8 7200.0
MACR Methacrolein 6.5 4.86 4300.0 cf. Sander
MACR1OOH Peracid from MACR 294.0 294.0 5200.0 Bates and Jacob 2019
MAP Peroxyacetic acid 840.0 840.0 5300.0 cf. Sander (1999?)
MCRDH Dihydroxy-methacrolein 1.4e+6 1.4e+6 7200.0 Bates and Jacob 2019
MCRENOL Lumped enols from MVK/MACR 294.0 294.0 5200.0 Bates and Jacob 2019
MCRHN Nitrate from MACR 2.0e+6 17000.0 9200.0 Bates and Jacob 2019
MCRHNB Nitrate from MACR 2.0e+6 17000.0 9200.0 Bates and Jacob 2019
MEK Methyl Ethyl Ketone 18.2 5700.0 Bates and Jacob 2019
MENO3 Methyl nitrate 2.0 11.0 4700.0
MGLY Methylglyoxal 3700.0 32400.0 6200.0 Bates and Jacob 2019
MOH Methanol 203.0 203.0 5600.0
MONITS Saturated 1st gen monoterpene organic nitrate 2.0e+6 17000.0 9200.0
MONITU Unsaturated 1st gen monoterpene organic nitrate 2.0e+6 17000.0 9200.0
MP Methyl hydro peroxide 294.0 5200.0 Bates and Jacob 2019
MPAN Peroxymethacroyl nitrate (PMN) 1.72 1.72 0.0 Bates and Jacob 2019
MPN Methyl peroxy nitrate 294.0 5200.0 Bates and Jacob 2019
MTPA a-pinene, b-pinene, sabinene, carene 0.049 0.049 0.0 Sander 1999


MTPO Terpinene, terpinolene, myrcene, ocimene, other monoterpenes 0.049 0.049 0.0 Sander 1999
MVK Methyl vinyl ketone 44.0 26.3 4800.0 Bates and Jacob 2019


MVKDH dihydroxy-MVK 1.4e+6 1.4e+6 7200.0 Bates and Jacob 2019
MVKHC MVK hydroxy-carbonyl 1.4e+6 1.4e+6 7200.0 Bates and Jacob 2019
MVKHCB MVK hydroxy-carbonyl 1.4e+6 1.4e+6 7200.0 Bates and Jacob 2019
MVKHP MVK hydroxy-hydroperoxide 1.4e+6 1.4e+6 7200.0 Bates and Jacob 2019
MVKN Nitrate from MVK 2.0e+6 17000.0 9200.0 Bates and Jacob 2019
MVKPC MVK hydroperoxy-carbonyl 1.4e+6 1.4e+6 7200.0 Bates and Jacob 2019

N-O-P-Q

Species FullName DD_Hstar
[M atm-1] 		Henry_K0
[M atm-1] 		Henry_CR
[K] 		References
N2O5 Dinitrogen pentoxide 1.0e+14
NH3 Ammonia 20000.0 3.3e+6 4100.0
NO2 Nitrogen dioxide 0.01
NPRNO3 n-propyl nitrate 1.1 1.1 5500.0
O3 Ozone 0.01
OPOG1
OPOG2 		Lumped gas product of SVOC oxidation 1.0e+5 1.0e+5 6039.0 Havala Pye
PAN Peroxyacetyl nitrate 3.6 2.94 5700.0 Bates and Jacob 2019
POG1
POG2 		Lumped gas primary SVOCs 9.5 9.5 Sander 1999, based on phenanthrene
POPG_BaP Benzo(a)pyrene (gas phase) 1319.354829 1318.496208 5168.269231
  • HSTAR and K0: Ma et al 2010 (J. Chem Eng. Data)
  • CR: Scharzenbach 2003, p. 200
  • NOTE: In the code HSTAR & K0 are computed as ( 1.0 / 3.10e-05 ) * 0.0409 = 1319.35
POPG_PHE Phenanthrene (gas phase) 23.50574713 23.49044968 5649.038462
  • HSTAR and K0: Ma et al 2010 (J. Chem Eng. Data)
  • CR: Scharzenbach 2003, p. 200
  • NOTE: In the code HSTAR & K0 are computed as ( 1.0 / 1.74e-03 ) * 0.0409 = 23.505
POPG_PYR Pyrene (gas phase) 76.16387337 76.11430621 5168.269231
  • HSTAR and K0: Ma et al 2010 (J. Chem Eng. Data)
  • CR: Scharzenbach 2003, p. 200
  • NOTE: In the code HSTAR & K0 are computed as ( 1.0 / 5.37e-04 ) * 0.0409 = 76.163
PP Peroxide from PO2 294.0 294.0 5200.0 Bates and Jacob 2019
PPN Lumped peroxypropionyl nitrate 3.6 2.94 0.0 Bates and Jacob 2019
PROPNN Propanone nitrate 5.e+5 1000.0 0.0 Bates and Jacob 2019
PRPN Peroxide from PRN1 294.0 294.0 5200.0 Bates and Jacob 2019
PYAC Pyruvic acid 314000.0 314000.0 5100.0 Bates and Jacob 2019

R through Z

Species FullName DD_Hstar
[M atm-1] 		Henry_K0
[M atm-1] 		Henry_CR
[K] 		References
R4N2 Lumped alkyl nitrate 17000.0 1.0 5800.0 Bates and Jacob 2019
R4P Peroxide from R4O2 294.0 294.0 5200.0 Bates and Jacob 2019
RA3P Peroxide from A3O2 294.0 294.0 5200.0 Bates and Jacob 2019
RB3P Peroxide from B3O2 294.0 294.0 5200.0 Bates and Jacob 2019
RCHO Lumped aldehyde >= C3 10.0 0.0 Bates and Jacob 2019
RIPA 1,2-ISOPOOH 1.7e+6 1.7e+6 0.0
RIPB 4,3-ISOPOOH 1.7e+6 1.7e+6 0.0
RIPC d-1,4-ISOPOOH 1.7e+6 1.7e+6 0.0 Bates and Jacob 2019
RIPD d-4,1-ISOPOOH 1.7e+6 1.7e+6 0.0
RP Peroxide from RCO3 294.0 294.0 5200.0 Bates and Jacob 2019
SO2 Sulfur dioxide 1.0e+5
TSOG0
TSOG1
TSOG2
TSOG3
 Lumped semivolatile gas products of monoterpene + sesquiterpene oxidation 1.0e+5 1.0e+5 6039.0 Havala Pye

References

To be added


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