Computational kinetics and sensitivity analysis of hydrogen-oxygen combustion

Eugene P. Dougherty, Herschel Rabitz

Research output: Contribution to journalArticlepeer-review

79 Scopus citations

Abstract

Kinetic modeling calculations on the H2-O2 system have been carried out with an extensive reaction set to probe the vicinity of the three explosion limits. Sensitivity analysis is used throughout this investigation to study system behavior, in particular, to elucidate mechanistic details. The concentrations and sensitivity profiles are discussed in light of the appropriate experimental results and existing theories of hydrogen combustion. The results indicate the present model to be useful over a wide pressure-temperature range. The reaction set is also used to probe the sensitivities for an experimental study designed to measure the rate constant of an important elementary reaction, H + O2 + M→HO2 + M, involved in this system. The versatility of the reaction set is also demonstrated by a study of a related chemical reaction, the decomposition of hydrogen peroxide. Finally, prospects for utilizing the methods and results of this study to examine other complex kinetic schemes are discussed.

Original languageEnglish (US)
Pages (from-to)6571-6586
Number of pages16
JournalThe Journal of chemical physics
Volume72
Issue number12
DOIs
StatePublished - 1979

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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