A comprehensive skeletal mechanism for the oxidation of n-heptane generated by chemistry-guided reduction

Applied to the primary reference fuel n-heptane, we present the chemistry-guided reduction (CGR) formalism for generating kinetic hydrocarbon oxidation models. The approach is based on chemical lumping and species removal with the necessity analysis method, a combined reaction flow and sensitivity a...

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Bibliographic Details
Published in:Combustion and flame 2008-12, Vol.155 (4), p.651-674
Main Authors: Zeuch, Thomas, Moréac, Gladys, Ahmed, Syed Sayeed, Mauss, Fabian
Format: Article
Language:English
Subjects:
Applied sciences
Chemical lumping
COMBUSTION
Combustion of liquid fuels
Combustion. Flame
DECANE
DIESEL ENGINES
Energy
Energy. Thermal use of fuels
Exact sciences and technology
FLAMES
Formalism
Fuels
HEPTANE
IGNITION
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Lumping
Mathematical models
MIXTURES
n-Heptane
Oxidation
PRESSURE RANGE KILO PA
PRESSURE RANGE MEGA PA 01-10
Reduced mechanism
Reduction
SENSITIVITY
SENSITIVITY ANALYSIS
Skeletal mechanism
TEMPERATURE RANGE 0400-1000 K
Theoretical studies. Data and constants. Metering
VALIDATION
VARIATIONS
VELOCITY
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Summary:Applied to the primary reference fuel n-heptane, we present the chemistry-guided reduction (CGR) formalism for generating kinetic hydrocarbon oxidation models. The approach is based on chemical lumping and species removal with the necessity analysis method, a combined reaction flow and sensitivity analysis. Independent of the fuel size, the CGR formalism generates very compact submodels for the alkane low-temperature oxidation and provides a general concept for the development of compact oxidation models for large model fuel components such as n-decane and n-tetradecane. A defined sequence of simplification steps, consisting of the compilation of a compact detailed chemical model, the application of linear chemical lumping, and finally species removal based on species necessity values, allows a significantly increased degree of reduction compared to the simple application of the necessity analysis, previously published species, or reaction removal methods. The skeletal model derived by this procedure consists of 110 species and 1170 forward and backward reactions and is validated against the full range of combustion conditions including low and high temperatures, fuel-lean and fuel-rich mixtures, pressures between 1 and 40 bar, and local (species concentration profiles in flames, plug flow and jet-stirred reactors, and reaction sensitivity coefficients) and global parameters (ignition delay times in shock tube experiments, ignition timing in a HCCI engine, and flame speeds). The species removal is based on calculations using a minimum number of parameter configurations, but complemented by a very broad parameter variation in the process of compiling the kinetic input data. We further demonstrate that the inclusion of sensitivity coefficients in the validation process allows efficient control of the reduction process. Additionally, a compact high-temperature n-heptane oxidation model of 47 species and 468 reactions was generated by the application of necessity analysis to the skeletal mechanism.
ISSN:0010-2180
1556-2921
DOI:10.1016/j.combustflame.2008.05.007