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.
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.
- 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
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