This page provides files and documentation for the SAPRC-22 mechanism, which is the latest version of the the SAPRC series of gas-phase atmospheric mechanisms for airshed models. SAPRC-22 is an updated version of SAPRC-18, which in turn is an updated version of the widely used SAPRC-07
mechanism. As with previous SAPRC mechanisms, the representation of
reactions of almost all of the organics were derived using the SAPRC mechanism
generation system
(MechGen), which has been updated and documented prior to its use to
derive SAPRC-22, though the documenation is still under review. Therefore, SAPRC-22 incorporates some potentially
significant updates to the organic chemistry, which the underlying
chemistry incorporated in MechGen now being documented in a separate
paper that is being submitted for publication. The standard version of
SAPRC-22 is a suitablereplacement to SAPRC-07, with more updated
chemistry, more tracking of toxic species, and comparable size and
computer demands, being significantly smaller in size than SAPRC-18 but representing similar chemical detail.
Please contact me
if you are interested in possibly using the mechanism and have
downloaded the documentation and files, so I can notify you if
corrections are needed or if there are new versions of the
documentation and associated files. However, this should be the final version unless needs for corrections are found.
Please note:
Significantly new versions of the mechanism, the documentation report,
and
supplementary data have been uploaded on Septermber 9, 2023. The update
was necessary in order to incorporate improved estimates of
auto-oxidation reactions of peroxy reactions. Please upload
new versions of these files if you have versions that were uploaded
before then. See the file dates on the table below. Note also that only
the "standard" version of SAPRC-22 is now recommended for use in
airhsed models, so"SAPRC22F" files are no longer included in this
distribution. However, files containing the other versions
discussed in the documentation report are also avaiilable.
| Item | Description |
| S22doc.pdf S22doc.doc | Available documentation of the mechanism. Describes the versions of SAPRC-22 that were developed and how they differ from each other and previous versions, discusses how the mechanisms for the organics were derived from the mechanism generation system, documents the base mechanism for inorganics and common organics, discusses box model test calculations comparing versions of the mechanism, and provides information on how to implement the mechanism. This version of this document is dated September 9, 2023, and supercedes the previously posted draft dated July 13, 2023. |
| S22supp.xls | This is an electronic supplement to S22doc.pdf, containing the larger tables and complete mechanism listings that are not in the main document. It also includes inputs and outputs of a test calclation to verify correct implementation of this mechanism. This version is dated eptember 9, 2023 and supercedes the version dated dated July 12, 2023.. |
| SAPRC22.RXN | Reactions in standard SAPRC-22 for atmospheric simulations in SAPRC format. Created September 8, 2023. |
| SAPRC22.MEC | Reactions in standard SAPRC-22 for atmospheric simulations in CMAQ mech.def format. |
| SAPRC22.def SAPRC22.eqn SAPRC22.spcx | Files for implementing standard SAPRC-22 for test simulations using the KPP solver (gives photolysis rates calculated for Jeffries STD640 light model, Z=0, full sun). Note that the procedures used to create KPP files have not been tested to see if this was done properly and I'm unsure how to define photolysis reactions for KPP. Please contact me if you use these files and let me know how well they worked. Created July 12, 2023.. |
| PHF.zip | Absorption cross section and quantum yields for photolysis reactions. Zip file created July 6, 2019, which is when the file C2CHOabs.phf replaced C2CHO.phf when the mechanism was updated in July, 2023.. Newest file other than that is dated October 14, 2016, but is still applicable to this version. |
| SAPRC22std.xls SAPRC22full.xls SAPRC22red.xls | Spreadsheets that can be used to create files implementing either the standard, full, or reduced version of SAPRC-22 that are discussed in the documentation report. Each contains full listings of the model species and rate constant parameters (other than absorption cross sections and quantum yields that are in PHF.zip) and macros used to produce the distributed .RXN, .MEC, or .KPP files. Uploaded September 9, 2023. |
| Speciation website | Access to database and files giving assignmnets mapping categories used in emissions profile database to model species in various mechanisms. This now includes assignments for processing emissions for SAPRC-22 (they are the same for both versions). Updaed March 9, 2023. |
| MechGen web interface | Access
to the SAPRC-22 version of the SAPRC mechanism generation system (MechGen). The
online version allows you to generate reactions for individual
compounds and view the associated documentation for the data or
estimation methods used. It also gives documentation of the various estimation methods and assignments used. |
| MechGen.pdf | Draft documentation of the MechGen mechanism generation system. Note that the representation of the chemistry in the system is documented separately, as indicated below. The current draft MechGen documentation covers most of the operations of the system that would be needed by most users. Documentation of installation and maintaining the system as a stand-alone system and advanced capabilities is in preparation. This version is dated November 14, 2023 |
| SAPRC software and files website | Access to files for downloading SAPRC software and data files to conduct simulations and evaluate chamber experiments using various mechanisms, including SAPRC-22. |
| MechGenChem (no link yet) | Documentation
of the chemical basis of the SAPRC mechanism and the MechGen mechanism
generation system is given in a manuscript that has been submitted to
ACP for publication. This manuscript is currently under review, and is available for public comment until November 15, 2023. Please contact me
if you have comments or questions. Users can also obtain infromation and documentation about estimates and assignments of various reactions from within the system by the following methods:
|
| Date | |
| Nov. 4, 2023 Nov 14 | Available documentation for MechGen and the status of the manuscript describing the chemical estimates and assignments it uses were updated. Made available on Nov. 4 and updated Nov 14. |
| Sept. 9 | Mechanism was updated to incorporate an updated estimation method for autooxidation reactions of peroxy radicals that were implemented in MechGen since the last version was developed. These updates resulted in increased predicted importance of autooxidation reactions and resulted in a significant increase in size for "full" version of the mechanism, making itimpractical for use in most modeling applications. However, an improved method for lumping peroxy radical reactions was incorporated in the standard version, making use of the full version not necessary for most applications, so only the standard version is now recommended for use. |
| July 13 | Added new model species to better represent formation of non-volatile products from catechols. |
| July 7 | Corrected errors in treatment of aldehyde photolysis to make them more consistent with current recommendations. Also, corrected error in MechGen that resulted in underpredictions of formations of catechols from phenols. |
| July 1 | Corrected an error in MechGen that caused fast isomerization reactions of acyl peroxy radicals to be ignored. The version uploaded on July 1 should be the final version unless more needs for corrections are found. |
| April 7 | Updated version of the report and mechanism, that incorporates results of external reviews and some error fixes. These are superceded by later versions. |
| Mar. 8, 2023 | New version of the mechanism and documentation report were updated. These are superceded by later versions. |
| Dec. 30, 2022 | This page was created and the first versions of the mechanism and documentation files were uploaded. These are superceded by later versions. |