Explicit Time-Scale Splitting Algorithm for Stiff Problems: Auto-ignition of Gaseous Mixtures behind a Steady Shock

Valorani, Mauro; Goussis, Dimitris A.

doi:10.1006/jcph.2001.6709

Cited by 94 publications

(56 citation statements)

References 40 publications

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“…In this article, the focus is on the Computational Singular Perturbation (CSP) method developed by Lam and Goussis [8], [9], [13], [15], [16], [17], [18], [20], [21], [32]. The CSP method, although developed originally for chemical kinetics equations, is generally applicable to multiple-time scale problems.…”

Section: Introduction and Summary Of Resultsmentioning

confidence: 99%

Analysis of the Computational Singular Perturbation Reduction Method for Chemical Kinetics

2004

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Summary. This article is concerned with the asymptotic accuracy of the Computational Singular Perturbation (CSP) method developed by Lam and Goussis [The CSP method for simplifying kinetics, Int. J. Chem. Kin. 26 (1994) to reduce the dimensionality of a system of chemical kinetics equations. The method, which is generally applicable to multiple-time scale problems arising in a broad array of scientific disciplines, exploits the presence of disparate time scales to model the dynamics by an evolution equation on a lower-dimensional slow manifold. In this article it is shown that the successive applications of the CSP algorithm generate, order by order, the asymptotic expansion of a slow manifold. The results are illustrated on the Michaelis-Menten-Henri equations of enzyme kinetics. PAC numbers. 82.33.Vx, 87.15.Rn, 82.33.Tb, 02.60.Lj, 02.30.Yy

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Section: Introduction and Summary Of Resultsmentioning

confidence: 99%

Analysis of the Computational Singular Perturbation Reduction Method for Chemical Kinetics

2004

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“…To overcome this drawback, methods have been proposed (see e.g. [24,[29][30][31][32][33][34][35][36][37][38][39]) which include transport processes. The results show, that it is possible to find lowdimensional manifolds even in the regions of slow chemistry.…”

Section: Timescale Analysesmentioning

confidence: 99%

Investigation of the Dynamical Response of Methane/Air Counterflow Flames to Inflow Mixture Composition and Flow Field Perturbations

König

Bykov

Maas

2008

Flow Turbulence Combust

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This work presents an analysis of the response of laminar, stretched, premixed CH 4 -air counterflow flames subject to periodical perturbations of the inflow mixture composition and the flow field in the context of ILDM and REDIM. Investigations of the perturbation propagation show, that the perturbation reaches the flame under certain conditions only; changes of the perturbation due to dissipative processes are investigated. Different methods are applied to gain an in-depth view of the influence of the perturbation on the chemical kinetics, namely correlation analyses of species in state space and timescale and element composition analyses. For the timescale analyses, two methods are applied, the ILDM method and a new concept for timescale analysis within the REDIM method. It is shown, that the perturbation does not change the global behaviour of the chemical kinetics and it is suggested to apply REDIMs for a low-dimensional description of perturbed flames.

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“…Through a detailed reaction mechanism optimization for propane combustion, it was shown that experimental results cannot be replicated by simply optimizing the rate parameters of C 3 elementary reactions while keeping the rate parameters from smaller hydrocarbons (C <3 ) fixed at values obtained through optimization against C <3 combustion data. 10 In general, combustion tends to be very complex and reduced kinetic schemes 9,[11][12][13][14][15] have been developed to allow simulation of complicated combustion devices but do not provide atomistic description of the initiation processes. Determination of the various intermediates that are formed during the pre-ignition period could provide important information for pollution control, since even minor species can play a vital role in the formation of undesirable byproducts and harmful emissions.…”

Section: Introductionmentioning

confidence: 99%

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

2008

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To investigate the initial chemical events associated with high-temperature gas-phase oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to include additional transition states and chemical reactivity of systems relevant to these reactions and optimized the force field parameters against a quantum mechanics (QM)-based training set. To validate the ReaxFF potential obtained after parameter optimization, we performed a range of NVT-MD simulations on various hydrocarbon/O 2 systems. From simulations on methane/O 2 , o-xylene/O 2 , propene/O 2 , and benzene/O 2 mixtures, we found that ReaxFF obtains the correct reactivity trend (propene > o-xylene > methane > benzene), following the trend in the C-H bond strength in these hydrocarbons. We also tracked in detail the reactions during a complete oxidation of isolated methane, propene, and o-xylene to a CO/CO 2 /H 2 O mixture and found that the pathways predicted by ReaxFF are in agreement with chemical intuition and our QM results. We observed that the predominant initiation reaction for oxidation of methane, propene, and o-xylene under fuel lean conditions involved hydrogen abstraction of the methyl hydrogen by molecular oxygen forming hydroperoxyl and hydrocarbon radical species. While under fuel rich conditions with a mixture of these hydrocarbons, we observed different chemistry compared with the oxidation of isolated hydrocarbons including a change in the type of initiation reactions, which involved both decomposition of the hydrocarbon or attack by other radicals in the system. Since ReaxFF is capable of simulating complicated reaction pathways without any preconditioning, we believe that atomistic modeling with ReaxFF provides a useful method for determining the initial events of oxidation of hydrocarbons under extreme conditions and can enhance existing combustion models.

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Explicit Time-Scale Splitting Algorithm for Stiff Problems: Auto-ignition of Gaseous Mixtures behind a Steady Shock

Cited by 94 publications

References 40 publications

Analysis of the Computational Singular Perturbation Reduction Method for Chemical Kinetics

Analysis of the Computational Singular Perturbation Reduction Method for Chemical Kinetics

Investigation of the Dynamical Response of Methane/Air Counterflow Flames to Inflow Mixture Composition and Flow Field Perturbations

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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