Chemical kinetic modeling of hydrocarbon combustion
TL;DR: In this paper, a comprehensive model of high temperature hydrocarbon oxidation in combustion is presented, with emphasis on the hierarchical structure of reaction mechanisms for complex fuels, including both inhibition and promotion of combustion.
About: This article is published in Progress in Energy and Combustion Science.The article was published on 1984-01-01. It has received 1435 citations till now. The article focuses on the topics: Combustion & Plug flow.
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TL;DR: 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.
Abstract: 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/O2 systems. From simulations on methane/O2, o-xylene/O2, propene/O2, and benzene/O2 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/CO2/H2O mixture and found that the pathways predicted by ReaxFF are in agreement with chemical intuition and our QM results. We o...
1,815 citations
01 Jan 1988
TL;DR: In this article, it is shown that the inner structure of the flamelets is one-dimensional and time dependent, and a new coordinate transformation using the mixture fraction Z as independent variable leads to a universal description.
Abstract: The laminar flamelet concept covers a regime in turbulent combustion where chemistry (as compared to transport processes) is fast such that it occurs in asymptotically thin layers—called flamelets—embedded within the turbulent flow field. This situation occurs in most practical combustion systems including reciprocating engines and gas turbine combustors. The inner structure of the flamelets is one-dimensional and time dependent. This is shown by an asymptotic expansion for the Damkohler number of the rate determining reaction which is assumed to be large. Other non-dimensional chemical parameters such as the nondimensional activation energy or Zeldovich number may also be large and may be related to the Damkohler number by a distinguished asymptoiic limit. Examples of the flamelet structure are presented using onestep model kinetics or a reduced four-step quasi-global mechanism for methane flames. For non-premixed combustion a formal coordinate transformation using the mixture fraction Z as independent variable leads to a universal description. The instantaneous scalar dissipation rate χ of the conserved scalar Z is identified to represent the diffusion time scale that is compared with the chemical time scale in the definition of the Damkohler number. Flame stretch increases the scalar dissipation rate in a turbulent flow field. If it exceeds a critical value χ q the diffusion flamelet will extinguish. Considering the probability density distribution of χ , it is shown how local extinction reduces the number of burnable flamelets and thereby the mean reaction rate. Furthermore, local extinction events may interrupt the connection to burnable flamelets which are not yet reached by an ignition source and will therefore not be ignited. This phenomenon, described by percolation theory, is used to derive criteria for the stability of lifted flames. It is shown how values of ∋ q obtained from laminar experiments scale with turbulent residence times to describe lift-off of turbulent jet diffusion flames. For non-premixed combustion it is concluded that the outer mixing field—by imposing the scalar dissipation rate—dominates the flamelet behaviour because the flamelet is attached to the surface of stoichiometric mixture. The flamelet response may be two-fold: burning or non-burning quasi-stationary states. This is the reason why classical turbulence models readily can be used in the flamelet regime of non-premixed combustion. The extent to which burnable yet non-burning flamelets and unsteady transition events contribute to the overall statistics in turbulent non-premixed flames needs still to be explored further. For premixed combustion the interaction between flamelets and the outer flow is much stronger because the flame front can propagate normal to itself. The chemical time scale and the thermal diffusivity determine the flame thickness and the flame velocity. The flamelet concept is valid if the flame thickness is smaller than the smallest length scale in the turbulent flow, the Kolmogorov scale. Also, if the turbulence intensity v′ is larger than the laminar flame velocity, there is a local interaction between the flame front and the turbulent flow which corrugates the front. A new length scale L G =v F 3 /∈ , the Gibson scale, is introduced which describes the smaller size of the burnt gas pockets of the front. Here v F is the laminar flame velocity and ∈ the dissipation of turbulent kinetic energy in the oncoming flow. Eddies smaller than L G cannot corrugate the flame front due to their smaller circumferential velocity while larger eddies up to the macro length scale will only convect the front within the flow field. Flame stretch effects are the most efficient at the smallest scale L G . If stretch combined with differential diffusion of temperature and the deficient reactant, represented by a Lewis number different from unity, is imposed on the flamelet, its inner structure will respond leading to a change in flame velocity and in some cases to extinction. Transient effects of this response are much more important than for diffusion flamelets. A new mechanism of premixed flamelet extinction, based on the diffusion of radicals out of the reaction zone, is described by Rogg. Recent progress in the Bray-Moss-Libby formulation and the pdf-transport equation approach by Pope are presented. Finally, different approaches to predict the turbulent flame velocity including an argument based on the fractal dimension of the flame front are discussed.
1,268 citations
TL;DR: In this paper, a detailed chemical kinetic mechanism has been developed to describe the oxidation of small hydrocarbon and oxygenated hydrocarbon species, such as formaldehyde, methanol, acetaldehyde, and ethanol.
Abstract: A detailed chemical kinetic mechanism has been developed to describe the oxidation of small hydrocarbon and oxygenated hydrocarbon species. The reactivity of these small fuels and intermediates is of critical importance in understanding and accurately describing the combustion characteristics, such as ignition delay time, flame speed, and emissions of practical fuels. The chosen rate expressions have been assembled through critical evaluation of the literature, with minimum optimization performed. The mechanism has been validated over a wide range of initial conditions and experimental devices, including flow reactor, shock tube, jet-stirred reactor, and flame studies. The current mechanism contains accurate kinetic descriptions for saturated and unsaturated hydrocarbons, namely methane, ethane, ethylene, and acetylene, and oxygenated species; formaldehyde, methanol, acetaldehyde, and ethanol.
925 citations
TL;DR: In this article, a review of recent developments in flame theory is provided, in sufficient detail to give the reader a comprehensive introduction to the field, including the stability and flammability limits of planar fronts, cellular flames, flame stretch, turbulent and self-turbulizing flames, hydrodynamic interactions between weakly turbulent gas flows and wrinkled flame fronts, molecular diffusion effects of intermediate species involved in chain reactions.
912 citations
TL;DR: Oxy-coal combustion has generated significant interest since it was proposed as a carbon capture technology for newly built and retrofitted coal-fired power plants, and numerical models for sub-processes are also used to examine the differences between combustion in an oxidizing stream diluted by nitrogen and carbon dioxide as mentioned in this paper.
866 citations
Cites background from "Chemical kinetic modeling of hydroc..."
...[247] in methane mixture and Westbrook [248] in hydrogen mixtures as filled symbols [198]....
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References
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Book•
01 Jan 1954
TL;DR: Molecular theory of gases and liquids as mentioned in this paper, molecular theory of gas and liquids, Molecular theory of liquid and gas, molecular theories of gases, and liquid theory of liquids, مرکز
Abstract: Molecular theory of gases and liquids , Molecular theory of gases and liquids , مرکز فناوری اطلاعات و اطلاع رسانی کشاورزی
11,807 citations
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01 Sep 1971
4,078 citations