Optimally-reduced kinetic models: reaction elimination in large-scale kinetic mechanisms

Bhattacharjee, Binita; Schwer, Douglas A.; Barton, Paul I.; Green, William

doi:10.1016/s0010-2180(03)00159-7

Cited by 152 publications

(78 citation statements)

References 27 publications

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“…This reduction can be done by creating skeletal mechanisms and by lumping of species [104]. Skeletal mechanisms can be formed by a variety of methods including directed relational graph [105] and reaction flow analysis [106]. Further computational gains can be made by accounting for species that are in steady state [107] or partial equilibrium.…”

Section: Reduction Of Detailed Chemical Kinetic Mechanismsmentioning

confidence: 99%

Recent progress in the development of diesel surrogate fuels

Pitz

Mueller

2011

Progress in Energy and Combustion Science

645

371

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There has been much recent progress in the area of surrogate fuels for diesel. In the last few years, experiments and modeling have been performed on higher molecular weight components of relevance to diesel fuel such as n-hexadecane (n-cetane) and 2,2,4,4,6,8,8-heptamethylnonane (iso-cetane). Chemical kinetic models have been developed for all the n-alkanes up to 16 carbon atoms. Also, there has been much experimental and modeling work on lower molecular weight surrogate components such as n-decane and n-dodecane that are most relevant to jet fuel surrogates, but are also relevant to diesel surrogates where simulation of the full boiling point range is desired. For two-ring compounds, experimental work on decalin and tetralin recently has been published. For multi-component surrogate fuel mixtures, recent work on modeling of these mixtures and comparisons to real diesel fuel is reviewed. Detailed chemical kinetic models for surrogate fuels are very large in size. Significant progress also has been made in improving the mechanism reduction tools that are needed to make these large models practicable in multidimensional reacting flow simulations of diesel combustion. Nevertheless, major research gaps remain. In the case of iso-alkanes, there are experiments and modeling work on only one of relevance to diesel: iso-cetane. Also, the iso-alkanes in diesel are lightly branched and no detailed chemical kinetic models or experimental investigations are available for such compounds. More components are needed to fill out the iso-alkane boiling point range. For the aromatic class of compounds, there has been no new work for compounds in the boiling point range of diesel. Most of the new work has been on alkyl aromatics that are of the range C7 to C8, below the C10 to C20 range that is needed. For the chemical class of cycloalkanes, experiments and modeling on higher molecular weight components are warranted. Finally for multi-component surrogates needed to treat real diesel, the inclusion of higher molecular weight components is needed in models and experimental investigations.

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Section: Reduction Of Detailed Chemical Kinetic Mechanismsmentioning

confidence: 99%

Recent progress in the development of diesel surrogate fuels

Pitz

Mueller

2011

Progress in Energy and Combustion Science

645

371

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“…However, even for these systems the coupling of the individual components under engine conditions remains complex with a remaining need for additional fundamental sub-mechanism refinement and additional validation experimental data on mixtures and full blend gasolines under similar experimental conditions. Automatic model generation methodologies have been developed and new methodologies are emerging [52, 127,128]. They are now developing the ability to generate mechanisms for more complex mixtures.…”

Section: Reduced Mechanismsmentioning

confidence: 99%

Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels

Pitz

Cernansky

Dryer

et al. 2007

SAE Technical Paper Series

321

243

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The development of surrogate mixtures that represent gasoline combustion behavior is reviewed.1 Combustion chemistry behavioral targets that a surrogate should accurately reproduce, particularly for emulating homogeneous charge compression ignition (HCCI) operation, are carefully identified. Both short and long term research needs to support development of more robust surrogate fuel compositions are described. Candidate component species are identified and the status of present chemical kinetic models for these components and their interactions are discussed. Recommendations are made for the initial components to be included in gasoline surrogates for near term development. Components that can be added to refine predictions and to include additional behavioral targets are identified as well. Thermodynamic, thermochemical and transport properties that require further investigation are discussed.

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“…Optimization methods based on integer programming (Petzold and Zhu, 1999;Androulakis, 2000;Banerjee and Ierapetritou, 2003;Bhattacharjee et al, 2003) and genetic algorithms (Edwards et al, 1998;Elliott et al, 2005) have been recently introduced to reduce chemical mechanism in the fields of biology (Maurya et al, 2005) and combustion (Banerjee and Ierapetritou, 2006).…”

Section: Other Methods To Reduce Chemical Mechanismsmentioning

confidence: 99%

Mechanism reduction for the formation of secondary organic aerosol for integration into a 3-dimensional regional air quality model: <i>α</i>-pinene oxidation system

2009

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Optimally-reduced kinetic models: reaction elimination in large-scale kinetic mechanisms

Cited by 152 publications

References 27 publications

Recent progress in the development of diesel surrogate fuels

Recent progress in the development of diesel surrogate fuels

Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels

Mechanism reduction for the formation of secondary organic aerosol for integration into a 3-dimensional regional air quality model: <i>α</i>-pinene oxidation system

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Optimally-reduced kinetic models: reaction elimination in large-scale kinetic mechanisms

Cited by 152 publications

References 27 publications

Recent progress in the development of diesel surrogate fuels

Recent progress in the development of diesel surrogate fuels

Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels

Mechanism reduction for the formation of secondary organic aerosol for integration into a 3-dimensional regional air quality model: &lt;i&gt;α&lt;/i&gt;-pinene oxidation system

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Mechanism reduction for the formation of secondary organic aerosol for integration into a 3-dimensional regional air quality model: <i>α</i>-pinene oxidation system