Preliminary SAPRC-16 Atmospheric Chemical Mechanism

W.P.L. Carter
Oct 29The documentation report was updated to the current version of the mechanism. The listings  reflect the current version and more detail is given concerning the evaluation against chamber data.
Oct 22The mechanism was modified based on results of evaluations against the chamber data and to correct various minor errors. The new version, designated SAPRC-16D, is available here. The documentation was updated October 29.
Oct 1Minor error in Table 2 of documentation report corrected
Sept. 22Minor error in photolysis parameters for benzaldehyde and omissions in the test simulation were corrected. Draft documentation report added. Documentation report updated on October 1 and is for SAPRC-16C. (Note: This does not yet discuss changes to the mechanism incorporated in the current version.
Sept.15, 2016This page and most files were updated. Preliminary version of SAPRC-16 uploaded.

This mechanism is still under development, is undergoing peer review, and is subject to change. This page is to provide information and documents for peer reviewers and others involved with the development of the updated SAPRC mechanism, and is not yet suitable for the larger scientific community. Please do not share or distribute any files and information from here without permission from William P. L. Carter. Please contact William P. L. Carter if you wish to be notified if there are changes to this mechanism, its draft documention, or the online mechanism generation system.

This is the second version of the updated SAPRC mechanism, designated SAPRC-16, that is being made available for peer review. Although complete documentation of the mechanism is still being prepared, the draft document is available here summarizes the mechanism and gives initial documentation, lists the model species and reactions in the mechanism and gives the sources of the assigned reactions and rate constants used. The reactions of most of the organics are derived using the SAPRC mechanism generation system, which summarized in the draft documenation but is not yet completely documented. This version was evaluated against chamber data but still needs adjustment to optimize fits for some individual compounds. This version is designed to be used in conjunction with models for linked gas-phase chemistry and SOA formation models, but integration with SOA models is beyond the scope of this project. Inclusion of halogen chemistry is also beyond the scope of this project.

Initial documentation of the mechanism. Current the version, dated October 29, desciribes the mechanism that was uploaded on October 21.
S16desc.xlsSpreadsheet giving model species, mechanism listing, initial documention notes for the species and reactions, and test calculation input and output. Current version is SAPRC-16D, dated October 29, but the mechanism listing is dated October 20.
SAPRC16D.RXNReactions in the mechanism for atmospheric simulations in SAPRC format. Note that the names of the files used to implement the mechanism for various software now reflects the mechanism version. Updated October 22.
SAPRC16D.MECReactions in the mechanism for atmospheric simulations in CMAQ mech.def format. Updated October 22.
S16D-KPP.zipFiles for implementing the mechanism for test simulations using the KPP solver (gives photolysis rates for Z=0 as used in the test simultions in S16desc.xls and rate constants for 300K only). New for October 20.
PHF.zipAbsorption cross section and quantum yields for photolysis reactions. Note that the files for glyoxal were replaced and updated for the October 20 version.
WALLS.RXNReactions in mechanism to implement the chamber wall model in SAPRC format (not needed for atmospheric simulations).
Speciation websiteAccess 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 this version of SAPRC-16.
MechGen web interfaceAccess to the SAPRC-16 version of the SAPRC mechanism generation system. The online version allows you to generate reactions for individual compounds and view the associated documentation for the data or estimation methods used. The ability to view complete generated mechanisms online has now been implemented for the October 20 version.

Related Links
  • Carter main web page
  • Previous version of the SAPRC mechanism
  • Current version of the programs and files implementing the mechanisms using the SAPRC box and chamber modeling software.

  • William P. L. Carter
    Research Chemist
    College of Engineering, Center for Environmental Research and Technology
    University of California, Riverside, CA, USA
    Mailing Address: CE-CERT, University of California, Riverside CA 92521
    Street Address: CE-CERT, 1084 Columbia Ave, Riverside, CA 92507
    Phone: (951) 788-8425
    FAX: (951) 781-5790