A tool model for predicting atmospheric chemical kinetics with sensitivity analysis.
A package(a tool model) for program of predicting atmospheric chemical kinetics with sensitivity analysis is presented. The new direct method of calculating the first order sensitivity coefficients using sparse matrix technology to chemical kinetics is included in the tool model, it is only necessary to triangularize the matrix related to the Jacobian matrix of the model equation. The Gear type procedure is used to integrate a model equation and its coupled auxiliary sensitivity coefficient equations. The FORTRAN subroutines of the model equation, the sensitivity coefficient equations, and their Jacobian analytical expressions are generated automatically from a chemical mechanism. The kinetic representation for the model equation and its sensitivity coefficient equations, and their Jacobian matrix is presented. Various FORTRAN subroutines in packages, such as SLODE, modified MA28, Gear package, with which the program runs in conjunction are recommended. The photo-oxidation of dimethyl disulfide is used for illustration.
Shen
J
J
Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China. shenji@mail.rcees.ac.cn
D000393:Air Pollutants / Q000737:chemistry*; D001272:Atmosphere; D007700:Kinetics; D008956:Models, Chemical; D009589:Nitrogen Oxides / Q000737:chemistry; D012984:Software; D013440:Sulfides / Q000737:chemistry; D013458:Sulfur Dioxide / Q000737:chemistry
D000393:Air Pollutants; D009589:Nitrogen Oxides; D013440:Sulfides; D013458:Sulfur Dioxide; C004784:dimethyl sulfide