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Variational sensitivity analysis of a photochemical smog mechanism
Author(s) -
Gautier Olivier,
Carr Robert W.,
Seigneur Christian
Publication year - 1985
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550171211
Subject(s) - sensitivity (control systems) , chemistry , mechanism (biology) , ranking (information retrieval) , function (biology) , reaction mechanism , variational analysis , biological system , photochemistry , computational chemistry , mathematics , quantum mechanics , physics , catalysis , organic chemistry , computer science , electronic engineering , machine learning , evolutionary biology , engineering , biology
The variational method of sensitivity analysis is applied to a recent chemical kinetic mechanism for photochemical smog. It is demonstrated that the variational method is capable of readily handling a large mechanism. The analysis can be applied to a single chemical species or to an arbitrarily large group of species contained in an objective function. Examples of the use of different objective functions are given. The variational method provides temporally distributed sensitivity coefficients. Therefore, the results are presented as a time‐dependent ranking of reactions in orderof decreasing importance with respect to the objective function species. This ranking permits the time‐dependent relative influence of each reaction to be readily determined by inspection. Particular attention is paid to reactions governing daytime O 3 formation and nighttime NO 3 and HONO formation.