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Titre du document / Document title

An algorithm for the determination of all significant pathways in chemical reaction systems

Auteur(s) / Author(s)

LEHMANN Ralph (1) ;

Affiliation(s) du ou des auteurs / Author(s) Affiliation(s)

(1) Alfred Wegener Institute for Polar and Marine Research, Telegrafenberg A 43, 14473 Potsdam, ALLEMAGNE

Résumé / Abstract

When the output of a complex chemical model is analysed, a typical topic is the determination of pathways, i.e., reaction sequences, that produce or destroy a chemical species of interest. A representative example is the investigation of catalytic ozone destruction cycles in the stratosphere. An algorithm for the automatic determination of pathways in any given reaction system is presented. Under the assumption that reaction rates are known, it finds all significant pathways, i.e., all pathways with a rate above a prescribed threshold. The algorithm forms pathways step by step, starting from single reactions. The chemical species in the system are consecutively considered as 'branching points'. For every branching-point species, each pathway producing it is connected with each pathway consuming it. Rates proportional to 'branching probabilities' are calculated. Pathways with a rate that is smaller than a prescribed threshold are discarded. If a newly formed pathway contains sub-pathways, e.g., null cycles, it is split into these simpler pathways. In order to demonstrate the performance of the algorithm, it has been applied to the determination of catalytic ozone destruction cycles and methane oxidation pathways in the stratosphere.

Revue / Journal Title

Journal of atmospheric chemistry    ISSN  0167-7764   CODEN JATCE2 

Source / Source

2004, vol. 47, no1, pp. 45-78 [34 page(s) (article)] (1 p.3/4)

Langue / Language

Anglais

Editeur / Publisher

Springer, Dordrecht, PAYS-BAS  (1983) (Revue)

Mots-clés anglais / English Keywords

Atmospheric chemistry

;

Algorithm performance

;

Numerical simulation

;

Chemical model

;

Chemical reaction kinetics

;

Reaction mechanism

;

Oxidation

;

Methane

;

Catalytic reaction

;

Ozonolysis

;

Photochemical degradation

;

Chemical reaction

;

Ozone

;

Stratosphere

;

Mots-clés français / French Keywords

Chimie atmosphérique

;

FORTRAN 77

;

Performance algorithme

;

Simulation numérique

;

Modèle chimique

;

Cinétique chimique

;

Mécanisme réaction

;

Oxydation

;

Méthane

;

Réaction catalytique

;

Ozonolyse

;

Dégradation photochimique

;

Réaction chimique

;

Ozone

;

Stratosphère

;

Mots-clés espagnols / Spanish Keywords

Resultado algoritmo

;

Simulación numérica

;

Modelo químico

;

Cinética química

;

Mecanismo reacción

;

Oxidación

;

Metano

;

Reacción catalítica

;

Ozonolisis

;

Degradación fotoquímica

;

Reacción química

;

Ozono

;

Estratosfera

;

Mots-clés d'auteur / Author Keywords

chemical pathway analysis

;

reaction sequences

;

catalytic ozone destruction

;

methane oxidation

;

Localisation / Location

INIST-CNRS, Cote INIST : 19998, 35400011643427.0030

Nº notice refdoc (ud4) : 15433048



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