Tight, efficient bounds on the solutions of chemical kinetics models

TitleTight, efficient bounds on the solutions of chemical kinetics models
Publication TypeJournal Article
Year of Publication2010
AuthorsScott JK, Barton PI
JournalComputers & Chemical Engineering
Volume34
Pagination717 - 731
ISSN0098-1354
Keywordsdifferential inequalities, Reaction invariants, Reaction kinetics
Abstract

An efficient method is presented for computing time-varying, component-wise bounds on the solutions of chemical kinetics models subject to an interval of permissible parameters. The model may be any system of ordinary differential equations whose right-hand side may be written as a stoichiometric matrix premultiplying a vector of potentially nonlinear rate functions, and model parameters may include initial conditions, kinetic rate coefficients, controls, disturbances, etc. The method presented differs from other bounding methods in that it takes advantage of the special structure of chemical kinetics models, including known physical bounds and the presence of affine reaction invariants. The method is demonstrated for several case studies, and it is shown that the resulting bounds are nearly always significantly tighter than those computed by a similar method which does not take reaction invariants into account. Finally, the additional computational cost of taking reaction invariants into consideration is negligible.

URLhttp://www.sciencedirect.com/science/article/B6TFT-4XVK402-2/2/d92b20bc0c9ca4dfa497665961aa67b5
DOI10.1016/j.compchemeng.2009.11.021