考虑详细化学和物理过程的碳氢预混火焰炭黑生成动力学模型及数值模拟

研究炭黑颗粒生成的详细动力学模型,模型将矩方法扩展到包括分子自由程尺度、转捩区和连续区范围内颗粒凝结、大尺度颗粒分形聚合、形成和生长的全面描述．反应机理包括目前国际上关于气相反应、多环芳香烃PAH化学、炭黑成核以及表面氧化的最新研究成果．在描述碳氢火焰GRI—Mech3．0机理的基础上,增加了多环芳香烃组分生成和生长的PAH亚机理和炭黑表面氧化等亚机理,整个机理涉及121种物质和731个基元反应．采用以上模型和机理,模拟了常压下二种碳氢预混火焰结构,并与实验值进行比较,结果表明,模型和机理能够很好地预测主产物、中间组分、自由基和芳香烃组分生成和消耗以及炭黑形成和炭黑粒径演化过程．模型预测和实验数据符合程度因子在0．138以内．     

Investigation of detailed kinetic scheme performance on modelling of turbulent non-premixed sooting flames

This paper presents the results of an application of a first-order conditional moment closure (CMC) approach coupled with a semi-empirical soot model to investigate the effect of various detailed combustion chemistry schemes on soot formation and destruction in turbulent non-premixed flames.A two-equation soot model representing soot particle nucleation,growth,coagulation and oxidation,was incorporated into the CMC model.The turbulent flow-field of both flames is described using the Favre-averaged fluid-flow equations,applying a standard k-ε turbulence model.A number of five reaction kinetic mechanisms having 50-100 species and 200-1000 elementary reactions called ABF,Miller-Bowman,GRI-Mech3.0,Warnatz,and Qin were employed to study the effect of combustion chemistry schemes on soot predictions.The results showed that of various kinetic schemes being studied,each yields similar accuracy in temperature prediction when compared with experimental data.With respect to soot prediction,the kinetic scheme containing benzene elementary reactions tends to result in a better prediction on soot concentrations in comparison to those contain no benzene elementary reactions.Among five kinetic mechanisms being studied,the Qin combustion scheme mechanism turned to yield the best prediction on both flame temperature and soot levels.     

Soot processes in compression ignition engines

While diesel engines are arguably superior to any other power-production device for the transportation sector in terms of efficiency, torque, and overall driveability, they suffer from inferior performance in terms of noise, NO_x and particulate emissions. The majority of particulate originates with soot particles which are formed in fuel-rich regions of burning diesel jets. Over the past two decades, our understanding of the formation process of soot in diesel combustion has transformed from inferences based on exhaust measurements and laboratory flames to direct in-cylinder observations that have led to a transformation in diesel engine combustion. In-cylinder measurements show the diesel spray to produce a jet which forms a lifted, partially premixed, turbulent diffusion flame. Soot formation has been found to be strongly dependent on air entrainment in the lifted portion of the jet as well as by oxygen in the fuel and to a lesser extent the composition and structure of hydrocarbons in the fuel. Soot surviving the combustion process and exiting in the exhaust is dominated by soot from fuel-rich pockets which do not have time to mix and burn prior to exhaust valve opening. Higher temperatures at the end of combustion enhance the burnout of soot, while high temperatures at the time of injection reduce air entrainment and increase soot formation. Using a conceptual model based on in-cylinder soot and combustion measurements, trends seen in exhaust particulate can be explained. The current trend in diesel engine emissions control involves multi-injection combustion strategies which are transforming the picture of diesel combustion rapidly into a series of low temperature, stratified charge, premixed combustion events where NO_x formation is avoided because of low temperature and soot formation is avoided by leaning the mixture or increasing air entrainment prior to ignition.     

Nine-step phenomenological diesel soot model validated over a wide range of engine conditions

A nine-step phenomenological soot model has been implemented into the KIVA-3V code for predicting soot formation and oxidation processes in diesel engines. The model involves nine generic steps, i.e., fuel pyrolysis, precursor species (including acetylene) formation and oxidation, soot particle inception, particle coagulation, surface growth and oxidation. The fuel pyrolysis process leads to acetylene formation and it is described by a single-step reaction. The particle inception occurs via a generic gas-phase precursor species, and the precursor is the product of an irreversible reaction from acetylene. The acetylene addition reaction contributes to soot surface growth. The particle coagulation affects both particle size and number density. The oxidation of soot particles includes two mechanisms—Nagle and Strickland-Constable's O₂ oxidation mechanism and Neoh et al.'s OH oxidation mechanism. The quasi-steady state assumption is applied to an H₂–O₂–CO system for calculating OH concentration. Both acetylene and precursor species have their own consumption paths, each of which is described by a single-step oxidation reaction.Validations of the model have been conducted over a wide range of engine conditions from conventional to PCCI-like combustion. Two engine examples (a heavy-duty diesel engine and a light-duty diesel engine) are presented in this paper. The predictions are compared against measurements, and the applicability of the model to multi-dimensional diesel simulations is assessed. The model's capability of predicting the soot distribution structure in a conventional diesel flame is included in discussion as well. The work reveals that the nine-step model is not only computationally efficient but also fundamentally sound. The model can be applied to diesel engine combustion analysis and, after calibration, is suitable to be integrated with genetic algorithms for system optimization over a controllable range of operations.     

Modeling study of soot formation and oxidation in DI diesel engine using an improved soot model

Particulate emission is one of the most deleterious pollutants generated by Diesel fuel combustion. The ability to predict soot formation is one of the key elements needed to optimize the engine performance and minimize soot emissions. This paper reports work on developing, a phenomenological soot model to better model the physical and chemical processes of soot formation in Diesel fuel combustion. This hybrid model features that the effect of turbulence on the chemical reaction rate was considered in soot oxidation. Soot formation and oxidation processes were modeled with the application of a hybrid method involving particle turbulent transport controlled rate and soot oxidation rate. Compared with the original soot model, the in-cylinder pressures, heat release rate and soot emissions predicted by this hybrid model agreed better with the experimental results. The verified hybrid model was used to investigate the effect of injection timing on engine performance. The results show that the new soot model predicted reasonable soot spatial profiles within the combustion chamber. The high temperature gas zone in cylinder for hybrid model case is distributed broadly soot and NOx emission dependence on the start-of-injection (SOI) timing. Retarded SOI timing increased the portion of diffusion combustion and the soot concentration increased significantly with retarding of the fuel injection timing. The predicted distributions of soot concentration and particle mass provide some new insights on the soot formation and oxidation processes in direct injection (DI) engines. The hybrid phenomenological soot model shows greater potential for enhancing understanding of combustion and soot formation processes in DI diesel engines.     

Effect of oxygen-rich combustion on soot formation in laminar co-flow propane diffusion flames

Oxygen-rich combustion is a new type of clean combustion technology with important application prospects. In this work, the effects of oxygen-rich combustion on soot formation in the propane/(O₂+N₂) laminar flow coaxial jets diffusion flame were numerically investigated by using the detailed gas-phase chemical reaction model with the mechanism of tetracyclic aromatic hydrocarbons and the complex thermodynamic properties and transport characteristics parameters. Soot surface growth follows the hydrogen-abstraction-carbon-addition (HACA) model. A hybrid gas-phase mechanism was adopted, which contains a DLR-based polycyclic aromatic hydrocarbons (PAHs) formation, growth model and a gas-phase model. Results show that the oxygen-rich combustion has a great influence on the flame temperature, especially the high temperature region. With the increase of oxygen concentration, the soot formation region of flame broadens and the maximum of soot volume fraction increase from 3.95 ppm to 10.87 ppm. The extra oxygen makes PAHs increased around the nozzle, leading to larger rate in early soot nucleation and surface growth, eventually more soot yield.     

柴油机缸内碳烟颗粒形成过程与尺寸分布特性

采用了唯象的半经验碳烟排放模型,考虑了碳粒成核、表面成长、凝结和氧化的基本过程,模拟计算了柴油机缸内燃烧条件下缸内碳烟形成过程中的活性基核、碳粒核的生成规律及碳粒尺寸分布规律,并对碳烟排放进行了分析。计算结果表明:燃烧温度和混合物当量比对初始碳核的生成有很重要的影响,碳核粒子首先在活塞凹坑底部的浓混合区域生成,随燃烧的扩散过程,燃烧室中心位置和凹坑唇边挤流区相继出现较高浓度的基核,但存在浓度相位差,缸内不同位置生成碳粒数量和尺寸分布是不同的,不同尺寸范围的碳粒数量和质量之间存在对应关系。     

LES model for sooting turbulent nonpremixed flames

In this work, an integrated Large Eddy Simulation (LES) model is developed for sooting turbulent nonpremixed flames and validated in a laboratory scale flame. The integrated approach leverages state-of-the-art developments in both soot modeling and turbulent combustion modeling and gives special consideration to the small-scale interactions between turbulence, soot, and chemistry. The oxidation of the fuel and the formation of gas-phase soot precursors is described by the Flamelet/Progress Variable model, which has been previously extended to account for radiation losses. However, previous DNS studies have shown that Polycyclic Aromatic Hydrocarbons (PAH), the immediate precursors of soot particles, exhibit significant unsteady effects due to relatively slow chemistry. To model these unsteady effects, a transport equation is solved for a lumped PAH species. In addition, due to the removal of PAH from the gas-phase, alternative definitions of the mixture fraction, progress variable, and enthalpy are proposed. The evolution of the soot population is modeled with the Hybrid Method of Moments (HMOM), an efficient statistical model requiring the solution of only a few transport equations describing statistics of the soot population. The filtered source terms in these equations that describe the various formation, growth, and destruction processes are closed with a recently developed presumed subfilter PDF approach that accounts for the high spatial intermittency of soot. The integrated LES model is validated in a piloted natural gas turbulent jet diffusion flame and is shown to predict the magnitude of the maximum soot volume fraction in the flame relatively accurately, although the maximum soot volume fraction is shown to be rather sensitive to the subfilter scalar dissipation rate model.     

Towards a detailed soot model for internal combustion engines

In this work, we present a detailed model for the formation of soot in internal combustion engines describing not only bulk quantities such as soot mass, number density, volume fraction, and surface area but also the morphology and chemical composition of soot aggregates. The new model is based on the Stochastic Reactor Model (SRM) engine code, which uses detailed chemistry and takes into account convective heat transfer and turbulent mixing, and the soot formation is accounted for by SWEEP, a population balance solver based on a Monte Carlo method. In order to couple the gas-phase to the particulate phase, a detailed chemical kinetic mechanism describing the combustion of Primary Reference Fuels (PRFs) is extended to include small Polycyclic Aromatic Hydrocarbons (PAHs) such as pyrene, which function as soot precursor species for particle inception in the soot model. Apart from providing averaged quantities as functions of crank angle like soot mass, volume fraction, aggregate diameter, and the number of primary particles per aggregate for example, the integrated model also gives detailed information such as aggregate and primary particle size distribution functions. In addition, specifics about aggregate structure and composition, including C/H ratio and PAH ring count distributions, and images similar to those produced with Transmission Electron Microscopes (TEMs), can be obtained. The new model is applied to simulate an n-heptane fuelled Homogeneous Charge Compression Ignition (HCCI) engine which is operated at an equivalence ratio of 1.93. In-cylinder pressure and heat release predictions show satisfactory agreement with measurements. Furthermore, simulated aggregate size distributions as well as their time evolution are found to qualitatively agree with those obtained experimentally through snatch sampling. It is also observed both in the experiment as well as in the simulation that aggregates in the trapped residual gases play a vital role in the soot formation process.     

Estimation of NOx and soot emission from a constant volume n-butanol/n-dodecane blended spray using unsteady flamelet model based on n-dodecane/n-butanol/NOx/PAH chemistry

A 246 species and 1062 reactions containing skeletal n-dodecane/n-butanol/NOx/Polycyclic Aromatic Hydrocarbon (PAH) combustion mechanism (Mix246) was developed for n-dodecane/n-butanol blend combustion under diesel engine-like conditions. The Mix246 mechanism was validated using ignition delay and species concentration profile data from various n-dodecane and n-butanol combustion experiments as well as by comparisons with predictions from the parent mechanisms. Subsequently, the Mix246 mechanism was coupled with a 3D Computational Fluid Dynamic (CFD) solver to simulate turbulent combustion of n-butanol/n-dodecane blended sprays in a constant volume combustor using an unsteady flamelet model. The CFD model for the 100% n-dodecane case was benchmarked against the non-reacting and reacting Spray-A conditions of the Engine Combustion Network (ECN). Finally, a parametric study was conducted to investigate the effects of various diesel engine-like conditions such as fuel injection pressure, initial ambient pressure and temperature conditions and varying n-butanol/n-dodecane blend ratios on NOx and soot emissions. Simulations show that the turbulent spray combustion evolves through distinct temporal stages and that the fully developed flame have spatially separated zones of reactive physics. Combustion properties and emission profiles for pure n-dodecane and blends with up to 20% n-butanol were seen to be nearly identical suggesting that n-butanol is a suitable alternative biofuel for CI engine combustion.     

Conditional moment closure prediction of soot formation in turbulent, nonpremixed ethylene flames

Results obtained from incorporating a semiempirical soot model into a first-order conditional moment closure (CMC) approach to modeling turbulent nonpremixed flames of ethylene and air are presented. Soot formation is determined via the solution of two transport equations for soot mass fraction and particle number density, with acetylene and benzene employed as the incipient species responsible for soot nucleation, and the concentrations of these species calculated using a detailed gas-phase kinetic scheme involving 463 reactions and 70 species. The study focuses on the influence of differential diffusion of soot particles on soot volume fraction predictions. The results of calculations are compared with experimental data for three sooting ethylene flames and, in general, predictions of mixing and temperature fields within the three flames show good agreement with data. Soot volume fraction predictions are found to be in significantly better accord with data when differential diffusion is accounted for in the CMC-based soot model, supporting the importance of such effects in sooting flames, as previously noted by Kronenburg et al. in relation to methane combustion. Overall, the study demonstrates that the CMC-based soot model, when used in conjunction with a model of differential diffusion effects, is capable of accurately predicting soot formation in turbulent nonpremixed ethylene-air flames.     

A mixture fraction framework for the theory and modeling of droplets and sprays

A mixture fraction is carefully defined for evaporation and combustion of droplets and sprays. The definition is valid at points in either the liquid or gas phases and care is taken to distinguish between definitions based on conserved scalars appropriate for heat transfer and those for mass transfer. Results are presented for Spalding B numbers and values of the mixture fraction at the droplet surface for the fast chemistry case and for the case where the droplet cannot sustain an envelope flame. The classical theory for an isolated droplet with spherical symmetry yields simple formulae when expressed in mixture fraction terms. New results are then readily obtained for several quantities of interest in spray modeling. The formulation provides a seamless unification of droplet evaporation processes with gas-phase mixing and reaction. Mixing in a turbulent spray jet is identified as a model problem that clarifies the role of large scale structures in the overall mixing process. Important constraints on the parameter space for sprays are shown to be greatly clarified when expressed in the mixture fraction framework. It is shown how the classical approach for segregated flow with Eulerian/Lagrangian modeling of dispersion and transfer processes in turbulent sprays can be upgraded to include fluctuations in the temperature and composition surrounding the droplets on top of those coming from the turbulent velocity fluctuations. Such preliminary calculations that assume a simple chemically reacting system can readily be upgraded using flamelet functions derived from counterflow experiments or computations: these can then form the starting point for full chemistry calculations using such approaches as conditional moment closure.     

Study of the characteristic of diesel spray combustion and soot formation using laser-induced incandescence (LII)

In this paper, the planar images of diesel spray combustion flame and soot formation were measured and analyzed by using LII, in a constant volume combustion vessel. The effects of combustion flame and fuel–air mixing characteristics on soot formation and distribution of soot concentration were studied at different conditions. The result indicates that, with increase in ambient temperature and pressure, the ignition delay of diesel fuel is shorter. The increase of ambient temperature and pressure and the reduction of injection pressure shorten the diesel flame lift-off length. The lower the ambient temperature and pressure, the weaker LII signal intensity. At the same ambient temperature and pressure condition, the higher the diesel injection pressure, the smaller the soot production in diesel jet spray, and soot particles are primarily produced in the relative fuel-rich region, which is encompassed by the flame surface front at the downstream of the diesel jet.     

Assessment and validation of liquid breakup models for high-pressure dense diesel sprays

Liquid breakup in fuel spray and atomization significantly affects the consequent mixture formation, combustion behavior, and emission formation processes in a direct injection diesel engine. In this paper, different models for liquid breakup processes in high-pressure dense diesel sprays and its impact on multi-dimensional diesel engine simulation have been evaluated against experimental observations, along with the influence of the liquid breakup models and the sensitivity of model parameters on diesel sprays and diesel engine simulations. It is found that the modified Kelvin-Helmholtz (KH)–Rayleigh-Taylor (RT) breakup model gives the most reasonable predicted results in both engine simulation and high-pressure diesel spray simulation. For the standard KH-RT model, the model constant C _bl for the breakup length has a significant effect on the predictability of the model, and a fixed value of the constant C _bl cannot provide a satisfactory result for different operation conditions. The Taylor-analogybreakup (TAB) based models and the RT model do not provide reasonable predictions for the characteristics of high-pressure sprays and simulated engine performance and emissions.     

Modeling of particulate carbon and species formation in coflowing diffusion flames of ethylene

A model of species and particulate formation in laminar diffusion flames is presented. The kinetic model is based on the chemistry of fuel oxidation and pyrolysis, the formation of aromatics and their growth into particle nuclei, particle growth by surface reactions, coagulation, and finally particle oxidation. A sectional model is used for the particle phase. The sectional method divides the particle mass range into classes of species each with a rate equation for surface growth, coagulation, and oxidation. An inception model links the gas-phase mechanism with the smallest particle section. Predictions are compared with experimental data in two laminar coflowing diffusion flames of ethylene for which experimental profiles of stable species, aromatic compounds, high-molecular-mass precursor species, and soot are available. The predictions show good agreement with data for total particulates, defined as the sum of soot plus nano-organic carbon particles. The model has a continuous size distribution and is able to address nanoparticles which comprise a significant part of the total particle loading. A conclusion from the sensitivity analysis is that the inception process, the molecular growth process by aromatic addition on particle nuclei, and surface addition of C₂H₂ all play important roles which need to be studied in greater detail to predict the right size distribution and volume fraction of particulates formed in flames.     

小缸径直喷式柴油机喷雾,燃烧和碳粒生成过程试验研究

本介绍了作采用同步高速摄影技术和图象分析技术研究柴油机缸内碳粒生成和氧化过程的研究结果。研究结果表明：在柴油机燃烧过程中碳粒最早出现在燃烧室内有空气渗混的富油区；速燃期内高温富碳燃烧区的形状与着火前一时刻喷雾场的形状相吻合；富油区大直径油滴的燃烧裂解和活塞顶隙处外溢燃气的低温燃烧是柴油机产生碳烟微粒排放的主要原因。     

高压共轨柴油机燃烧与排放的仿真计算及分析

在林慰梓直喷式柴油机准维多区燃烧模型的基础上,改进了燃油喷射模型以及碳烟的生成与氧化模型,考虑了燃烧区的区间传热和缸内工质的对流辐射传热,由此对一台高压共轨柴油机进行了仿真计算。计算与试验结果对比分析表明,改进后的燃烧与排放模型能够较好的反映了缸内各区的燃烧与排放情况,可以为高压共轨柴油机的设计提供理论指导。     

Numerical and experimental study of an axisymmetric coflow laminar methane-air diffusion flame at pressures between 5 and 40 atmospheres

A numerical and experimental study of an axisymmetric coflow laminar methane-air diffusion flame at pressures between 5 and 40 atm was conducted to investigate the effect of pressure on the flame structure and soot formation characteristics. Experimental work was carried out in a new high-pressure combustion chamber described in a recent study [K.A. Thomson, Ö.L. Gülder, E.J. Weckman, R.A. Fraser, G.J. Smallwood, D.R. Snelling, Combust. Flame 140 (2005) 222-232]. Radially resolved soot volume fraction was experimentally measured using both spectral soot emission and line-of-sight attenuation techniques. Numerically, the elliptic governing equations were solved in axisymmetric cylindrical coordinates using the finite volume method. Detailed gas-phase chemistry and complex thermal and transport properties were employed in the numerical calculations. The soot model employed in this study accounts for soot nucleation and surface growth using a semiempirical acetylene-based global soot model with oxidation of soot by O₂, OH, and O taken into account. Radiative heat transfer was calculated using the discrete-ordinates method and a nine-band nongray radiative property model. Two soot surface growth submodels were investigated and the predicted pressure dependence of soot yield was compared with available experimental data. The experiment, the numerical model, and a simplified theoretical analysis found that the visible flame diameter decreases with pressure as . The flame-diameter-integrated soot volume fraction increases with pressure as between 5 and 20 atm. The assumption of a square root dependence of the soot surface growth rate on the soot particle surface area predicts the pressure dependence of soot yield in good agreement with the experimental observation. On the other hand, the assumption of linear dependence of the soot surface growth rate on the soot surface area predicts a much faster increase in the soot yield with pressure than that observed experimentally. Although pressure affects the gas-phase chemistry, the increased soot production with increasing pressure seems primarily due to enhanced mixture density and species concentrations in the pressure range investigated. The increased pressure causes enhanced air entrainment into the fuel stream around the burner rim, leading to accelerated fuel pyrolysis. In the pressure range of 20 to 40 atm both the model and experiment show a diminishing sensitivity of sooting propensity to pressure with a greater decrease in the predicted sensitivity of soot propensity to pressure than the experimental results.     

适用于柴油HCCI燃烧的碳烟半经验模型研究

将改进的碳烟半经验模型和简化正庚烷的化学反应机理纳入KIVA-3V程序中,以描述柴油燃烧过程中碳烟的生成和氧化历程。通过以正庚烷为燃料的激波管试验验证发现,在较宽的温度和压力范围内,该碳烟半经验模型可以相对准确地预测碳烟的生成率、颗粒直径和数密度。在定容燃烧器中典型的传统柴油机的扩散燃烧和接近于均质压燃(HCCI)发动机的预混燃烧状况下,应用此碳烟模型进一步研究了喷孔直径和喷射压力对碳烟排放的影响。结果发现模型预测得到的碳烟体积分数分布与试验吻合得较好,同时显示当控制局部当量比小于2.0时可以避免碳烟的生成。