Project Details Evaluated Kinetic Data for Atmospheric Chemistry

Project No.:
2013-035-1-100
Start Date:
01 March 2014
End Date:
31 August 2016
Division Name:
Physical and Biophysical Chemistry Division
Division No.:
100

Objective

The objective of this project is to evaluate kinetic data for atmospheric chemistry and enhance its accessibility by placing the material on an interactive site on the web.

See database accessible at https://iupac.pole-ether.fr/

(see previous project 2011-049-1-100)

Description

The IUPAC Task Group on Atmospheric Chemical Kinetic Data Evaluation is continuing to update and expand the evaluations, which have been published in a series of ten peer reviewed articles in J. Phys. Chem. Ref. Data, and six recent articles in Atmos. Chem. Phys. journals. The updated evaluations have been incorporated on a website.

The Group will meet in June 2014 to update data sheets and agree on recommendations for rate constants for selected gas phase and heterogeneous processes for which new information has become available. The panel will review new data published in 2013/2014 and compile and submit for publication recommended data for >C4 organic and aromatic compounds of atmospheric importance. These data are needed as inputs for the next generation of chemistry-climate models for Earth system analysis for global and regional applications.

Progress

Sept 2015 update – Three meetings of the Task Group have been held since January 2014: (i) Orleans, France on June 18-20th 2014; (ii) Paris, France on November 6th 2014; and (iii) Orleans, France on June 4-5th 2015. A fourth meeting is scheduled for November 9th 2015 in Paris. Participants in the meetings were R.A. Cox, M. Ammann, J.N. Crowley, H. Herrmann, M.E. Jenkin, A. Mellouki, M.J. Rossi, J. Troe, and T.J. Wallington (Chair). In the meetings the Task Group discussed the new datasheets and updates to the existing datasheets.

Over 200 new datasheets have been added to the online database which now covers over 1300 gas-phase and heterogeneous-phase reactions of importance in atmospheric chemistry. The website has been completely redesigned and moved from Cambridge to Paris. The new website (https://iupac.pole-ether.fr/) provides easy and intuitive access to the recommended data grouped according to reaction phase and category. Access to the data is facilitated by a new feature which enables searches of the database by species name, formula, INCHI, or SMILES.

The task group is continuing to work on upgrading the capabilities of the website including converting providing machine readable xml versions of the datasheets. The xml files will improve the search feature on the site and will facilitate more effective communication with the international chemistry community by allowing automated transfer of IUPAC recommended data into atmospheric models.

The Task Group has broadened the scope of its activities to include liquid-phase reactions. The group has recruited two internationally reknowned experts in the field, Prof. H. Herrmann and Prof. V.F. McNeill, as new members of our team to provide recommended data for liquid-phase reactions. This is an important addition to our activities as we now cover the full range of gasphase, heterogeneous-phase, and liquid-phase chemical and physical process of importance in atmospheric models of air quality and climate.

Page last updated 22 Sep 2015

See continuation as project 2015-038-1-100