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CHANGELOG_fullchem.md

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This file documents all notable changes to the GEOS-Chem fullchem chemistry mechanism.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Mechanism history

[14.3.0] - 2024-02-07

Added

  • Added PH2SO2 and PSO4AQ to track production of SO4 for use in TOMAS

Changed

  • Updated rate coefficients and products in 63 reactions per JPL / IUPAC recommendations (JPL 19-5; Bates2023)
  • Consolidated product branches to remove 25 reactions (Bates2023 Table S4)

Fixed

  • Fixed C and N balance in 63 reactions (Bates2023 Table S2)
  • Replaced the HMS + OH -> 2SO4 + CH2O - SO2 reaction with HMS + OH + SO2 -> 2SO4 + CH2O reaction and divided the rate constant be [SO2] to improve stability

[14.2.1] - Oct 2023

Changed

  • The fullchem mechanism must now be built with KPP 3.0.0 or later

[14.2.0] - Oct 2023

Added

  • Added lumped furan chemistry following Carter2020
  • Restored sink reactions for HOI, IONO, IONO2
  • Added S(IV)+HOBr and S(IV)+HOCl rxns (they had been inadvertently omitted)
  • Added nitrate aerosol (NIT, NITs) to Ox family in gckpp.kpp

Changed

  • Set k(SALAAL+SO2) and k(SALCAL+SO2) to zero if O3 < 1e10 molec/cm3

Fixed

  • Fix bugs in HOBr uptake rate calculation in fullchem_RateLawFuncs.F90
  • Now cap State_Het%f_Alk_SSA and State_Het%f_Alk_SSC at 1.0
  • Unbalanced rxn IONO = ISALA is now balanced: IONO = ISALA + HNO2
  • Unbalanced rxn IONO = ISALC is now balanced: IONO = ISALC + HNO2
  • Unbalanced rxn IONO2 = ISALA is now balanced: IONO2 = ISALA + HNO3
  • Unbalanced rxn IONO2 = ISALC is now balanced: IONO2 = ISALC + HNO3

[14.1.0] - Feb 2023

Added

  • MO2 + NO3 reaction (IUPAC ROO_19)

Fixed

  • Bug fix: the "a" coefficient in rxn ETO = HO2 + 2.000CH2O was changed from 9.5d-13 (incorrect) to 9.5d+13. See geoschem/geos-chem #1274.
  • Bug fixes: HOBr + SO2 and HOCl + SO2 should produce SO4 (not SO4s)

[13.3.0] - Sep 2021

Added

  • HMS chemistry (Moch2020)
  • C2H2/C2H4 chemistry (Kwon2020)
  • CH3O2 + OH reaction (Bates2021a)
  • Sulfur reactions for future development (commented out)
  • Aromatic SOA reactions (Bates2021b)

[13.3.0] - Nov 2022

Changed

  • Use double precision numeric constants to each numeric value (e.g. 1.0d0 instead of 1.0e0). This will prevent having to call the DBLE() functions in the rate law functions, which wastes CPU cycles, and also is a "lossy" conversion. (BMY)

[12.8.0] - Feb 2020

Changed

  • Update isoprene chemistry from Bates2019 (KHB)

[12.7.0] -- Dec 2019

Added

  • MENO3, ETNO3, PRNO3 chemistry from Fisher2018 (JAF)
  • "OTHRO2", which is equivalent to ETO2 but is not derived from C2H6 oxidation. Necessary to prevent overestimates of ETNO3. All ETO2 reactions are duplicated except ETO2+NO->ETNO3 channel (JAF)

Changed

  • Make MOH an active species (XC, DBM)

Removed

  • Old MNO3 species (same as MENO3 but not actually used (JAF)

[12.6.0] -- Jul 2019

Added

  • Photolysis of NITs (off by default) (TMS, PK)
  • Aerosol heterogeneous uptake for NOx (CDH)

[v11-02d] - Sep 2017

Added

  • Halogen chemistry from Sherwen2016b/Sherwen2017 (TS,JAS,SDE,LZHU)
  • HOBr + S(IV) from Chen2017 (QJC)

[v11-02c] - Jul 2017

Added

  • Isoprene SOA updates from Marais2016 (EAM,MPS)
  • Fixes for carbon-creating reactions (SAS,BHH,MJE)

Changed

  • Updated isoprene and monoterpene chemistry (KRT,JAF,CCM,EAM,KHB,RHS)
  • Based on Travis2016, Fisher2016, ChanMiller2017, Marais2016
  • Add Bates2014 epoxide scheme
  • Update isoprene nitrate chemistry following Lee2014
  • Add Muller2014 fast photolysis of carbonyl nitrates
  • Add HNO2 chemistry from Lee2014
  • Updated product yields and rx rate for RIO2+RIO2 (Xie2013)

[v11-02a] - Mar 2017

Changed

  • Update rate constants based on JPL 15-10 (MJE,BHH)
  • See wiki.geos-chem.org/Updates_in_JPL_Publication_15-10
  • PAN chemistry updates (EVF)
  • Added several new NMVOCs. The extended mechanism includes ethanol, benzene, toluene and ethylbenzene (lumped), xylenes and trimethyl benzenes (lumped), and monoterpenes (lumped).
  • Treatment of monoterpene oxidation is adopted from the RACM2 chemical mechanism (Goliff et al., 2013), lumping terpenes with one double bond (alpha-pinene, beta-pinene, sabinene, delta-3-carene) into one proxy.

Fixed

  • ALK4 lumping issue in R4O2 + NO reaction (BHH)

[v11-01g] - Sep 2016

Added

  • Initial version for FlexChem (MSL,MJE,MPS,EWL)