The role of cool-flame chemistry in quasi-steady combustion and extinction of n-heptane droplets

Experiments on the combustion of large n-heptane droplets, performed by the National Aeronautics and Space Administration in the International Space Station, revealed a second stage of continued quasi-steady burning, supported by low-temperature chemistry, that follows radiative extinction of the first stage of burning, which is supported by normal hot-flame chemistry. The second stage of combustion experienced diffusive extinction, after which a large vapour cloud was observed to form around the droplet. In the present work, a 770-step reduced chemical-kinetic mechanism and a new 62-step skeletal chemical-kinetic mechanism, developed as an extension of an earlier 56-step mechanism, are employed to calculate the droplet burning rates, flame structures, and extinction diameters for this cool-flame regime. The calculations are performed for quasi-steady burning with the mixture fraction as the independent variable, which is then related to the physical variables of droplet combustion. The predictions with the new mechanism, which agree well with measured autoignition times, reveal that, in decreasing order of abundance, H₂O, CO, H₂O₂, CH₂O, and C₂H₄ are the principal reaction products during the low-temperature stage and that, during this stage, there is substantial leakage of n-heptane and O₂ through the flame, and very little production of CO₂ with no soot in the mechanism. The fuel leakage has been suggested to be the source of the observed vapour cloud that forms after flame extinction. While the new skeletal chemical-kinetic mechanism facilitates understanding of the chemical kinetics and predicts ignition times well, its predicted droplet diameters at extinction are appreciably larger than observed experimentally, but predictions with the 770-step reduced chemical-kinetic mechanism are in reasonably good agreement with experiment. The computations show how the key ketohydroperoxide compounds control the diffusion-flame structure and its extinction.     

A surrogate fuel for kerosene

Experimental and numerical studies are carried out to develop a surrogate that can reproduce selected aspects of combustion of kerosene. Jet fuels, in particular Jet-A1, Jet-A, and JP-8 are kerosene type fuels. Surrogate fuels are defined as mixtures of few hydrocarbon compounds with combustion characteristics similar to those of commercial fuels. A mixture of n-decane 80% and 1,2,4-trimethylbenzene 20% by weight, called the Aachen surrogate, is selected for consideration as a possible surrogate of kerosene. Experiments are carried out employing the counterflow configuration. The fuels tested are kerosene and the Aachen surrogate. Critical conditions of extinction, autoignition, and volume fraction of soot measured in laminar non premixed flows burning the Aachen surrogate are found to be similar to those in flames burning kerosene.A chemical-kinetic mechanism is developed to describe the combustion of the Aachen surrogate. This mechanism is assembled using previously developed chemical-kinetic mechanisms for the components: n-decane and 1,2,4-trimethylbenzene. Improvements are made to the previously developed chemical-kinetic mechanism for n-decane. The combined mechanisms are validated using experimental data obtained from shock tubes, rapid compression machines, jet stirred reactor, burner stabilized premixed flames, and a freely propagating premixed flame. Numerical calculations are performed using the chemical-kinetic mechanism for the Aachen surrogate. The calculated values of the critical conditions of autoignition and soot volume fraction agree well with experimental data. The present study shows that the chemical-kinetic mechanism for the Aachen surrogate can be employed to predict non premixed combustion of kerosene.     

Simultaneous rainbow schlieren deflectometry and OH* chemiluminescence imaging of a diesel spray flame in constant pressure flow rig

The physical and chemical phenomena that take place during fuel injection, entrainment and fuel-air mixing, cool-flame and ignition reaction, and combustion in diesel sprays still require extensive study. Global parameters such as liquid and vapor jet penetration lengths and spreading rates render useful yet still limited information. Understanding of the temporal evolution of the spray as it progresses through various steps is needed to develop advanced clean combustion modes and high-fidelity predictive models with sufficient accuracy. In this study, high-speed rainbow schlieren deflectometry (RSD) and OH* chemiluminescence are used to simultaneously image fuel-air mixing, cool-flame reactions, ignition, flame propagation and stabilization, and combustion in a transient diesel-like flame. A constant pressure flow rig (CPFR) is used to conduct multiple injections in quick succession to obtain a statistically relevant dataset. n-heptane was injected at nominal supply pressure of 1000 bar from a single-hole diesel injector into ambient at pressure of 30 bar and temperature of 800 K. About 500 injections were performed and analyzed to reveal structural features of non-reacting and reacting regions of the spray, quantify jet penetration and spreading rates, and study cool-flame behavior, ignition, flame propagation and stabilization at lift-off length, and combustion at upstream and downstream locations.     

基于详细化学反应机理的DME发动机三维湍流燃烧模拟

采用基于详细化学反应机理的三维湍流燃烧数值模拟,研究直喷柴油机燃用二甲基醚(DME)的伴有化学反应的流动燃烧现象.模拟预测的缸内压力随曲轴转角的变化及NO排放浓度与实验相符.分析了计算所得的曲轴转角随缸内流场速度、温度和组分浓度的分布历程,结果表明甲醛在低中温下相对稳定,随着温度的升高,氧化反应加速进行,而由于流动及壁面传热等效应,甲醛作为不完全燃烧产物存在于排气中.     

Effect of pressure on structure and extinction of near-limit hydrogen counterflow diffusion flames

Results of measurements of critical conditions for extinction and of temperature profiles in counterflow diffusion flames are reported. The fuel was a hydrogen–nitrogen mixture with 14 mole percent hydrogen, and the oxidizer was air. Pressures ranged from 0.1 MPa to 1.5 MPa; measurements were made in a facility especially constructed for carrying out counterflow combustion experiments at high pressures. With increasing pressure, the strain rate at extinction first increases and then decreases, in qualitative agreement with predictions, but there are observable quantitative differences. Temperature profiles, obtained employing an R-type thermocouple at a fixed strain rate of 100/s, agree well with predictions, within experimental uncertainty. The results may help to improve knowledge of underlying chemical-kinetic and transport parameters at elevated pressures.     

Asymptotic analysis of quasi-steady n-heptane droplet combustion supported by cool-flame chemistry

A skeletal chemical-kinetic mechanism for n-heptane cool flames is simplified to the maximum extent possible by introduction of steady-state approximations for intermediaries, following procedures employed previously in addressing two-stage ignition. A pair of ordinary differential equations in mixture-fraction space is thereby obtained, describing the quasi-steady structures of the temperature and heptylketohydroperoxide fields. Application of activation-energy asymptotics for the partial-burning regime to this pair of equations is shown to provide convenient expressions for flame structures and the extinction condition associated with maximally reduced chemistry. With the mixture-fraction co-ordinate related to radius, these results are used to address droplet-combustion experiments that have been performed in the International Space Station. Droplet diameters at extinction are predicted as functions of the oxygen concentration in the atmosphere and are compared with experiment. While the results are encouraging concerning qualitative predictions of dependences of extinction diameters on atmospheric conditions, there are noticeable quantitative differences that point to deficiencies in the analysis, likely resulting from a number of oversimplifications. Further investigation is therefore recommended.     

混煤氮的热解析出特性及燃料NO_x的形成规律

混煤氮的热解析出特性及燃料ＮＯ_ｘ的形成规律邱建荣，马毓义，曾汉才，吕焕尧，喻秋梅（华中理工大学煤燃烧国家重点实验室武汉４３００７４）关键词：混煤，ＮＯ_ｘ，混合比，燃烧。ＥＭＩＳＳＩＯＮＯＦＮＩＴＲＯＧＥＮＣＯＭＰＯＵＮＤＳＡＮＤＮＯ_ｘＦＯＲＭＡＴ?..     

Mechanisms of the oxidation and combustion of normal alkanes: Transition from C<Subscript>1</Subscript>–C<Subscript>5</Subscript> to C<Subscript>6</Subscript>H<Subscript>14</Subscript>

A previously proposed algorithm of constructing optimal mechanisms of the low- and high-temperature oxidation and combustion of normal alkanes was applied to n-hexane. The proposed mechanism can be considered a nonempirical detailed mechanism, since all the constituent reactions have a solid kinetic substantiation. The mechanism features two main peculiarities: it contains no reactions of double oxygen addition (first to the peroxide radical and then to its isomerized form) and (2) involves no isomeric compounds and derivatives thereof. Application of the algorithm to n-hexane made it possible to create a new compact kinetic mechanism. The mechanism was demonstrated to correctly describe the multistage character of low-temperature self-ignition: the appearance of a cool and then a blue flame.     

The asymptotic structure of weakly strained moderately rich methane—air flames

The asymptotic structure of weakly strained moderately rich premixed methane-air flames stabilized in stagnation-point flows is analysed. In the asymptotic analysis the influence of strain on the mass flux, on the temperature and on the concentration of chemical species in the flame is treated as a perturbation from their values in the corresponding unstrained flame. Perturbation analysis is carried out to the first order. The deviation of the mass burning rate in the strained flame from the mass burning rate in the corresponding unstrained flame is obtained in terms of the Markstein number. Chemical reactions taking place in the flame are described by a reduced chemical-kinetic mechanism made up of four global steps. The analysis gives a sufficient number of equations from which the Markstein numbers can be calculated. Numerical calculations are performed using a chemical-kinetic mechanism made up of elementary reactions. Markstein numbers are obtained and they are found to agree reasonably well with those calculated using the results of an asymptotic analysis. Markstein numbers are also found to agree reasonably well with those deduced from experiments. An interesting finding of the present study is that the Markstein number for moderately rich flames depends on the Lewis number of both fuel and oxygen.     

The Infrared Characterization and Mechanism of Oxygen Adsorption in Coal

The remarkable differences between the infrared spectra of oxygen adsorption and nitrogen desorption in coal have been experimentally and theoretically investigated. Density functional theory calculations were performed to better explain the mechanism of oxygen adsorption using six different molecular models of coal. In addition, the remarkable differences of infrared spectra between oxygen adsorption and nitrogen desorption was defined as the index V, which was used to classify the spontaneous combustion tendency of coal. The experimental data indicated that the spectra in the 4000–2000 cm^?1 and 1250–1050 cm^?1 regions exhibited significant changes. These results suggest that the mechanism of oxygen adsorption is the alteration and transfer of charge density around the activated sites, which leads to the observed changes of the infrared spectra. The V, which is related to the alteration of spectral intensity, is found to decrease with the increase of adiabatic oxidation time and the relative spontaneous combustion period of coal. This observation solidifies the connection between sample spectral intensity and oxygen chemisorption. These data suggest that the hydroxy in hydroxy and carboxyl groups on the surface of coal particles is the site of oxygen chemisorption, and the V can be used to rapidly and accurately categorize the spontaneous combustion tendency of coal.     

Experimental and kinetic modeling study of combustion of gasoline, its surrogates and components in laminar non-premixed flows

Experimental and numerical studies are carried out to construct surrogates that can reproduce selected aspects of combustion of gasoline in non premixed flows. Experiments are carried out employing the counterflow configuration. Critical conditions of extinction and autoignition are measured. The fuels tested are n-heptane, iso-octane, methylcyclohexane, toluene, three surrogates made up of these components, called surrogate A, surrogate B, and surrogate C, two commercial gasoline with octane numbers (ON) of 87 and 91, and two mixtures of the primary reference fuels, n-heptane and iso-octane, called PRF 87 and PRF 91. The combustion characteristics of the commercial gasolines, ON 87 and ON 91, are found to be nearly the same. Surrogate A and surrogate C are found to reproduce critical conditions of extinction and autoignition of gasoline: surrogate C is slightly better than surrogate A. Numerical calculations are carried out using a semi-detailed chemical-kinetic mechanism. The calculated values of the critical conditions of extinction and autoignition of the components of the surrogates agree well with experimental data. The octane numbers of the mixtures PRF 87 and PRF 91 are the same as those for the gasoline tested here. Experimental and numerical studies show that the critical conditions of extinction and autoignition for these fuels are not the same as those for gasoline. This confirms the need to include at least aromatic compounds in the surrogate mixtures. The present study shows that the semi-detailed chemical-kinetic mechanism developed here is able to predict key aspects of combustion of gasoline in non premixed flows, although further kinetic work is needed to improve the combustion chemistry of aromatic species, in particular toluene.     

Evaluation of char combustion models: measurement and analysis of variability in char particle size and density

Char samples representing a range of combustion conditions and extents of burnout were obtained from a well-characterized laminar flow combustion experiment. Individual particles from the parent coal and char samples were characterized to determine distributions in particle volume, mass, and density at different extent of burnout. The data were then compared with predictions from a comprehensive char combustion model referred to as the char burnout kinetics model (CBK). The data clearly reflect the particle-to-particle heterogeneity of the parent coal and show a significant broadening in the size and density distributions of the chars resulting from both devolatilization and combustion. Data for chars prepared in a lower oxygen content environment (6% oxygen by vol.) are consistent with zone II type combustion behavior where most of the combustion is occurring near the particle surface. At higher oxygen contents (12% by vol.), the data show indications of more burning occurring in the particle interior. The CBK model does a good job of predicting the general nature of the development of size and density distributions during burning but the input distribution of particle size and density is critical to obtaining good predictions. A significant reduction in particle size was observed to occur as a result of devolatilization. For comprehensive combustion models to provide accurate predictions, this size reduction phenomenon needs to be included in devolatilization models so that representative char distributions are carried through the calculations.     

Simulation-driven formulation of transportation fuel surrogates

An alternative way to formulate transportation fuel surrogates using model predictions of gas-phase combustion targets is explored and compared to conventional approaches. Given a selection of individual fuel components, a multi-component chemical mechanism describing their oxidation kinetics, and a database of experimental measurements for key combustion quantities such as ignition delay times and laminar burning velocities, the optimal fractional amount of each fuel is determined as the one yielding the smallest error between experiments and model predictions. Using a previously studied three-component jet fuel surrogate containing n-dodecane, methyl-cyclohexane, and m-xylene as a case study, this article investigates in a systematic manner how the surrogate composition affects model predictions for ignition delay time and laminar burning velocities over a wide range of temperature, pressure and stoichiometry conditions, and compares the results to existing surrogate formulation techniques, providing new insights on how to define surrogates for simulation purposes. Finally, an optimisation algorithm is described to accelerate the identification of optimal surrogate compositions in this context.     

Microgravity droplet combustion: effect of tethering fiber on burning rate and flame structure

Droplets tethering on fibers has become a well established technique for conducting droplet combustion experiments in microgravity conditions. The effects of these supporting fibers are frequently assumed to be negligible and are not considered in the experimental analysis or in numerical simulations. In this work, the effect of supporting fibers on the characteristics of microgravity droplet combustion has been investigated numerically; a priori predictions have then been compared with published experimental data. The simulations were conducted using a transient one-dimensional spherosymmetric droplet combustion model, where the effect of the supporting fiber was implicitly taken into account. The model applied staggered convective flux finite volume method combined with high-order implicit time integration. Thermal radiation was evaluated using a statistical narrow band radiation model. Chemical kinetics and thermophysical properties were represented in rigorous detail. Tether fiber diameter, droplet diameter, ambient pressure and oxygen concentration were varied over a range for n-decane droplets in the simulations. The results of the simulations were compared to previously published experiments conducted in the Japan Microgravity Center (JAMIC) 10 second drop tower and the NASA Glenn Research Center (GRC) 5.2 second drop tower. The model reproduces closely nearly all aspects of tethered n-decane droplet burning phenomena, which included droplet burning history, transient and average burning rate, and flame standoff ratio. The predictions show that the presence of the tethering fiber significantly influences the observed burning rate, standoff ratio, and extinction.     

Studies of scattering theory using numerical methods

Abstract

Numerical simulations, using both exact and approximate methods, are used to study rough surface scattering in both the smd and large roughness regimes. This study is limited lo scattcring lrom rough one-dimensional surfaces that obey the Dirichlet boundary condition and have a Gaussian roughness spectrum. For surfdces with small roughness (kh?1, where k is the radiation wavenumber and h is the root-mean-square (RMS) Surface height), perturbation theory is known to be valid. However, it is shown numerically that when kh?1 and kl?6 (where I is the surface correlation length) the Kirchhoffapprorimation is valid except at low grazing angles, and one must sum the first three orders of perturbation theory obtain the correct result. For kh?1 and kl?1, first-order perturbation theory is accurate. In this region, the accuracy of the first two terms of the iterative series solution of the exact integral equation is examined; the first term a1 this series is the Kirchhoff approximation, It is shown numerically that lor very small kh these first two terms reduce to first-order perturbation theory. However, lor this reduction to occur, kh must be made smaller than necessdry lor first-order perturbation theory to be accurate. In the regime of large roughness (kh?1) backscattering enhancement occurs when the RMS slope is on the order of unity. Several investigators have recently shown that the second term of the iterative series solution (the double-scattering term) replicates the properties of backscattering enhancement reasonably well. However, the double-scattering term has a lundamental flaw: predictions lor the scattering cross section per unit length based on the double-scattering term increase as the surfdce length is increased. This is shown here with numerical simulations and with an approximate analytical result based on the high frequency limit. The physical significance of this finding is also discussed. The final topic is the use of the double-scattering approximation to study the mechanism for backscattering enhancement with the Dirichlet boundary condition. This mechanism is usually assumed to be interference between reciprocal scattering paths. When the interlerence between reciprocal scattering paths is removed, the enhancement is eliminated. This shows that interference between reciprocal paths is almost certainly the dominant mechanism for backscattering enhancement in the scattering regime studied.     

Computations of turbulent lean premixed combustion using conditional moment closure

Conditional Moment Closure (CMC) is a suitable method for predicting scalars such as carbon monoxide with slow chemical time scales in turbulent combustion. Although this method has been successfully applied to non-premixed combustion, its application to lean premixed combustion is rare. In this study the CMC method is used to compute piloted lean premixed combustion in a distributed combustion regime. The conditional scalar dissipation rate of the conditioning scalar, the progress variable, is closed using an algebraic model and turbulence is modelled using the standard k–? model. The conditional mean reaction rate is closed using a first order CMC closure with the GRI-3.0 chemical mechanism to represent the chemical kinetics of methane oxidation. The PDF of the progress variable is obtained using a presumed shape with the Beta function. The computed results are compared with the experimental measurements and earlier computations using the transported PDF approach. The results show reasonable agreement with the experimental measurements and are consistent with the transported PDF computations. When the compounded effects of shear-turbulence and flame are strong, second order closures may be required for the CMC.