The application of the QSSA via reaction lumping for the reduction of complex hydrocarbon oxidation mechanisms

Hughes, Kevin J.; Fairweather, M.; Griffiths, J. F.; Porter, R.; Tomlin, Alison S.

doi:10.1016/j.proci.2008.06.064

Cited by 38 publications

(9 citation statements)

References 24 publications

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“…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. An alternative to reducing the size of the detailed mechanism is to save computational time by pre-calculating the chemistry and using table lookups [108].…”

Section: Reduction Of Detailed Chemical Kinetic Mechanismsmentioning

confidence: 99%

“…Hughes et al [107] reduced an n-heptane mechanism of 358 species and 2411 reactions created by EXGAS [40] to a skeletal mechanism. Using QSSA, they further reduced the mechanism to 81 species and 341 reactions while retaining accurate reproduction of low and high temperature chemistry of the detailed reaction mechanism.…”

Section: Reduction Of Detailed Chemical Kinetic Mechanismsmentioning

confidence: 99%

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Recent progress in the development of diesel surrogate fuels

Pitz

Mueller

2011

Progress in Energy and Combustion Science

636

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%

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

636

371

View full text Add to dashboard Cite

show abstract

“…When the QSSA is used only for a few species or the QSS-species are not strongly coupled to each other, then it is usually possible to calculate their concentrations sequentially, in an order that allows explicit equations to be obtained. Hughes et al (2009) demonstrated the application of this approach for the reduction of a skeletal scheme describing the oxidation of n-heptane from 218 species to 110 species which is a substantial reduction. Peters and Williams 1987); however, this often resulted in large simplifications of the starting schemes to facilitate analytical solutions or truncation of the QSSA expressions.…”

Section: Practical Applications Of the Qssamentioning

confidence: 99%

Analysis of Kinetic Reaction Mechanisms

Turányi¹,

Tomlin²

2014

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197

172

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“…exact non-linear lumping [25], constrained lumping [26] and unconstrained lumping [27], approximate non-linear lumping based on time-scale analysis [28], reaction lumping using quasi-steady-state approximation [29].…”

Section: Mechanism Reductionmentioning

confidence: 99%

“…Time-scale analysis plays a central role in mechanism reduction, as it can be the basis for methods of any of the three levels of reduction, and it can generally be used to find the lower dimensional approximation of a problem (computational singular perturbation (CSP) [20], quasi-steady-state approximation (QSSA) [20,29,35] and more general methods are computational singular perturbation (CSP) [36][37][38][39], and intrinsic low-dimensional manifold (ILDM) methods and its variants [30,31,40]). …”

Section: Mechanism Reductionmentioning

confidence: 99%