Automated sequence analysis of atmospheric oxidation pathways: SEQUENCE version 1.0

Abstract

An algorithm for the sequential analysis of the atmospheric oxidation of chemical species using output from a photochemical model is presented. Starting at a "root species", the algorithm traverses all possible reaction sequences which consume this species, and lead, via intermediate products, to final products. The algorithm keeps track of the effects of all of these reactions on their respective reactants and products. Upon completion, the algorithm has built a detailed picture of the effects of the oxidation of the root species on its chemical surroundings. The output of the algorithm can be used to determine product yields, radical recycling fractions, and ozone production potentials of arbitrary chemical species.