Database for the Kinetics of Gas-phase Atmospheric Reactions of Organic Species

A comprehensive digital database for the gas-phase reactions of volatile organic compounds (VOCs) with the most important atmospheric oxidants (OH, NO3, O3 and Cl-atom) has been created and made freely available to the community.  The project was led by scientists at UC-Riverside and CNRS-Orléans, with participation from scientists at NCAR ACOM, Ford Motor Company and Universités Paris-Est.  The database uses previous evaluations as a starting point, but provides numerous advantages over these existing works:

  • It extends coverage considerably – recommendations are made for more than 2700 rate coefficients involving 1350 VOCs (See accompanying figure).
  • The database will be regularly updated (the first round of updates in already being worked on).
  • The data are provided in a digital, searchable format.



The database is described by McGillen et al., Earth Sys. Sci. Data, 12, 1203-1216, 2020, https://essd.copernicus.org/articles/12/1203/2020/, while the database itself and instructions and guidelines for its use can be found at https://doi.org/10.25326/36.

While of obvious value as a reference resource, another use for this database is as input for the derivation of structure-reactivity rules – rules that allow existing kinetic data to be used to provide estimates for unstudied reactions. These rules are at the heart of the operation of the GECKO-A explicit chemical mechanism generator, https://www2.acom.ucar.edu/modeling/gecko, and evaluating and improving these rules is a current focus of the research team.

 

Figure from McGillen et al., 2020.

Key Features:

  • Largest database of its type
  • Freely available in digital, searchable form
  • Absorbs previous evaluations
  • Current focus on OH, CI, NO3, O3
  • Regular updates planned, extensions anticipated

Contact

Please direct questions/comments about this page to:

John Orlando

email