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A kinetic chemistry tagging technique and its application to modelling the stable isotopic composition of atmospheric trace gases

Gromov, Sergey and Jöckel, Patrick and Sander, Rolf and Brenninkmeijer, Carl A. M. (2010) A kinetic chemistry tagging technique and its application to modelling the stable isotopic composition of atmospheric trace gases. Geoscientific Model Development, 3, pp. 337-364. DOI: 10.5194/gmd-3-337-2010.

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Official URL: http://www.geosci-model-dev.net/3/337/2010/

Abstract

Isotope composition, in many cases, holds unique information on the sources, chemical modification and sinks of atmospheric trace gases. Vital to the interpretation and use of an increasing number of isotope analyses is appropriate modelling. However, the exact implementation of isotopic information in chemistry-climate models is a challenge, and often studies use simplifications which limit their applicability. Here we implement a thorough isotopic extension in MECCA, a comprehensive kinetic chemistry sub-model. To this end, we devise a generic tagging technique for the kinetic chemistry mechanisms implemented as the sub-submodel MECCA-TAG. The technique is diagnostic and numerically efficient and supports the investigation of various aspects of kinetic chemistry schemes. We focus specifically on the application to the modelling of stable isotopic composition. The results of MECCA-TAG are evaluated against the reference sub-submodel MECCA-DBL, which is implicitly full detailed, but computationally expensive and thus suboptimal in practical applications. Furthermore, we evaluate the elaborate carbon and oxygen isotopic mechanism by simulating the multi-isotope composition of CO and other trace gases in the CAABA/MECCA box-model. The mechanism realistically simulates the oxygen isotope composition of key species, as well as the carbon isotope signature transfer. The model adequately reproduces the isotope chemistry features for CO, taking into account the limits of the modelling domain. In particular, the mass-independently fractionated (MIF) composition of CO due to reactions of ozone with unsaturated hydrocarbons (a source effect) versus its intrinsic MIF enrichment induced in the removal reaction via oxidation by OH is assessed. The simulated ozone source effect was up to +1‰ in D(elta)17O(CO). The versatile modelling framework we employ (the Modular Earth Submodel System, MESSy) opens the way for implementation of the novel detailed isotopic chemistry treatment in the three-dimensional atmospheric chemistry general circulation model EMAC. We therefore also present estimates of the computational gain obtained by the developed optimisations.

Document Type:Article
Title:A kinetic chemistry tagging technique and its application to modelling the stable isotopic composition of atmospheric trace gases
Authors:
AuthorsInstitution or Email of Authors
Gromov, SergeyMPI for Chemistry
Jöckel, PatrickPatrick.Joeckel@dlr.de
Sander, RolfMPI for Chemistry
Brenninkmeijer, Carl A. M.MPI for Chemistry
Date:August 2010
Journal or Publication Title:Geoscientific Model Development
Refereed publication:Yes
In Open Access:Yes
In SCOPUS:Yes
In ISI Web of Science:Yes
Volume:3
DOI:10.5194/gmd-3-337-2010
Page Range:pp. 337-364
Status:Published
Keywords:Isotopes, Atmospheric Chemistry, Tagging, Box-Model
HGF - Research field:Aeronautics, Space and Transport (old)
HGF - Program:Space (old)
HGF - Program Themes:W EO - Erdbeobachtung
DLR - Research area:Space
DLR - Program:W EO - Erdbeobachtung
DLR - Research theme (Project):W - Vorhaben Atmosphären- und Klimaforschung (old)
Location: Oberpfaffenhofen
Institutes and Institutions:Institute of Atmospheric Physics > Atmospheric Dynamics
Deposited By: Patrick Jöckel
Deposited On:15 Nov 2010 18:11
Last Modified:12 Dec 2013 21:04

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