Investigation of the effect of correlated uncertain rate parameters via the calculation of global and local sensitivity indices

Valkó, T. Varga, A. S. Tomlin, Busai, T. Turányi

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Applications of global uncertainty methods for models with correlated parameters are essential to investigate chemical kinetics models. A global sensitivity analysis method is presented that is able to handle correlated parameter sets. It is based on the coupling of the Rosenblatt transformation with an optimized Random Sampling High Dimensional Model Representation method. The accuracy of the computational method was tested on a series of examples where the analytical solution was available. The capabilities of the method were also investigated by exploring the effect of the uncertainty of rate parameters of a syngas–air combustion mechanism on the calculated ignition delay times. Most of the parameters have large correlated sensitivity indices and the correlation between the parameters has a high influence on the results. It was demonstrated that the values of the calculated total correlated and final marginal sensitivity indices are independent of the order of the decorrelation steps. The final marginal sensitivity indices are meaningful for the investigation of the chemical significance of the reaction steps. The parameters belonging to five elementary reactions only, have significant final marginal sensitivity indices. Local sensitivity indices for correlated parameters were defined which are the linear equivalents of the global ones. The results of the global sensitivity analysis were compared with the corresponding results of local sensitivity analysis for the case of the syngas–air combustion system. The same set of reactions was indicated to be important by both approaches.

Original languageEnglish
Pages (from-to)864-889
Number of pages26
JournalJournal of Mathematical Chemistry
Volume56
Issue number3
DOIs
Publication statusPublished - Mar 1 2018

Keywords

  • Correlated parameters
  • HDMR
  • Sensitivity analysis
  • Syngas combustion

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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