Database for the Kinetics of Gas-Phase 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., 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, 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


 

ACOM Type
Laboratory Kinetics