Some interpretive aspects of elementary sensitivity gradients in combustion kinetics modeling

R. A. Yetter, F. L. Dryer, H. Rabitz

Research output: Contribution to journalArticle

69 Citations (Scopus)

Abstract

The applications of sensitivity analysis by gradient techniques to study detailed combustion chemistry will soon become more common as a result of the recent availability of increasingly efficient computer codes. This paper provides a compendium of the various uses and interpretive aspects of sensitivity gradient techniques applied to chemical kinetics. Illustrations are provided through analysis of the frequently studied elementary kinetic mechanism for the CO/H2O/O2 system. Elementary first and second order sensitivity coefficients, obtained by the Green's function method, are interpreted and discussed in detail for a fuel lean and dilute system reacting in N2 at 1100K and 1 atm. From the results of linear sensitivities, the effects of variations in initial conditions and uncertainties in rate constants and equilibrium constants on the model predictions are determined. Second order sensitivities are shown to yield valuable information on how these linear sensitivities vary when an initial condition or rate constant is varied. Elements of the Green's function matrix are shown to have a memory function interpretation, and results of small perturbations in each species concentration at various times during the kinetics on all other species concentrations at later times are presented. These latter sensitivities are unique in that they, in principle, are measurable in the laboratory. The results of feature sensitivity analysis (i.e., the effects of variations in input parameters on specific kinetic predictions, such as induction and kinetic periods) are presented for a wide range of equivalence ratios. Finally, elementary sensitivity analysis is shown to be extremely useful in experimental design as well as model development and evaluation.

Original languageEnglish (US)
Pages (from-to)107-133
Number of pages27
JournalCombustion and Flame
Volume59
Issue number2
DOIs
StatePublished - Feb 1985

Fingerprint

Sensitivity analysis
gradients
Kinetics
sensitivity
kinetics
sensitivity analysis
Green's function
Rate constants
Equilibrium constants
Green's functions
Carbon Monoxide
Reaction kinetics
combustion chemistry
Design of experiments
Availability
predictions
Data storage equipment
availability
equivalence
induction

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Physics and Astronomy(all)

Cite this

@article{c28a08d0ed4e47f4992fcf986ecb8c73,
title = "Some interpretive aspects of elementary sensitivity gradients in combustion kinetics modeling",
abstract = "The applications of sensitivity analysis by gradient techniques to study detailed combustion chemistry will soon become more common as a result of the recent availability of increasingly efficient computer codes. This paper provides a compendium of the various uses and interpretive aspects of sensitivity gradient techniques applied to chemical kinetics. Illustrations are provided through analysis of the frequently studied elementary kinetic mechanism for the CO/H2O/O2 system. Elementary first and second order sensitivity coefficients, obtained by the Green's function method, are interpreted and discussed in detail for a fuel lean and dilute system reacting in N2 at 1100K and 1 atm. From the results of linear sensitivities, the effects of variations in initial conditions and uncertainties in rate constants and equilibrium constants on the model predictions are determined. Second order sensitivities are shown to yield valuable information on how these linear sensitivities vary when an initial condition or rate constant is varied. Elements of the Green's function matrix are shown to have a memory function interpretation, and results of small perturbations in each species concentration at various times during the kinetics on all other species concentrations at later times are presented. These latter sensitivities are unique in that they, in principle, are measurable in the laboratory. The results of feature sensitivity analysis (i.e., the effects of variations in input parameters on specific kinetic predictions, such as induction and kinetic periods) are presented for a wide range of equivalence ratios. Finally, elementary sensitivity analysis is shown to be extremely useful in experimental design as well as model development and evaluation.",
author = "Yetter, {R. A.} and Dryer, {F. L.} and H. Rabitz",
year = "1985",
month = "2",
doi = "10.1016/0010-2180(85)90019-7",
language = "English (US)",
volume = "59",
pages = "107--133",
journal = "Combustion and Flame",
issn = "0010-2180",
publisher = "Elsevier Inc.",
number = "2",

}

Some interpretive aspects of elementary sensitivity gradients in combustion kinetics modeling. / Yetter, R. A.; Dryer, F. L.; Rabitz, H.

In: Combustion and Flame, Vol. 59, No. 2, 02.1985, p. 107-133.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Some interpretive aspects of elementary sensitivity gradients in combustion kinetics modeling

AU - Yetter, R. A.

AU - Dryer, F. L.

AU - Rabitz, H.

PY - 1985/2

Y1 - 1985/2

N2 - The applications of sensitivity analysis by gradient techniques to study detailed combustion chemistry will soon become more common as a result of the recent availability of increasingly efficient computer codes. This paper provides a compendium of the various uses and interpretive aspects of sensitivity gradient techniques applied to chemical kinetics. Illustrations are provided through analysis of the frequently studied elementary kinetic mechanism for the CO/H2O/O2 system. Elementary first and second order sensitivity coefficients, obtained by the Green's function method, are interpreted and discussed in detail for a fuel lean and dilute system reacting in N2 at 1100K and 1 atm. From the results of linear sensitivities, the effects of variations in initial conditions and uncertainties in rate constants and equilibrium constants on the model predictions are determined. Second order sensitivities are shown to yield valuable information on how these linear sensitivities vary when an initial condition or rate constant is varied. Elements of the Green's function matrix are shown to have a memory function interpretation, and results of small perturbations in each species concentration at various times during the kinetics on all other species concentrations at later times are presented. These latter sensitivities are unique in that they, in principle, are measurable in the laboratory. The results of feature sensitivity analysis (i.e., the effects of variations in input parameters on specific kinetic predictions, such as induction and kinetic periods) are presented for a wide range of equivalence ratios. Finally, elementary sensitivity analysis is shown to be extremely useful in experimental design as well as model development and evaluation.

AB - The applications of sensitivity analysis by gradient techniques to study detailed combustion chemistry will soon become more common as a result of the recent availability of increasingly efficient computer codes. This paper provides a compendium of the various uses and interpretive aspects of sensitivity gradient techniques applied to chemical kinetics. Illustrations are provided through analysis of the frequently studied elementary kinetic mechanism for the CO/H2O/O2 system. Elementary first and second order sensitivity coefficients, obtained by the Green's function method, are interpreted and discussed in detail for a fuel lean and dilute system reacting in N2 at 1100K and 1 atm. From the results of linear sensitivities, the effects of variations in initial conditions and uncertainties in rate constants and equilibrium constants on the model predictions are determined. Second order sensitivities are shown to yield valuable information on how these linear sensitivities vary when an initial condition or rate constant is varied. Elements of the Green's function matrix are shown to have a memory function interpretation, and results of small perturbations in each species concentration at various times during the kinetics on all other species concentrations at later times are presented. These latter sensitivities are unique in that they, in principle, are measurable in the laboratory. The results of feature sensitivity analysis (i.e., the effects of variations in input parameters on specific kinetic predictions, such as induction and kinetic periods) are presented for a wide range of equivalence ratios. Finally, elementary sensitivity analysis is shown to be extremely useful in experimental design as well as model development and evaluation.

UR - http://www.scopus.com/inward/record.url?scp=0022010063&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0022010063&partnerID=8YFLogxK

U2 - 10.1016/0010-2180(85)90019-7

DO - 10.1016/0010-2180(85)90019-7

M3 - Article

AN - SCOPUS:0022010063

VL - 59

SP - 107

EP - 133

JO - Combustion and Flame

JF - Combustion and Flame

SN - 0010-2180

IS - 2

ER -