Modelling biodiesel–diesel spray combustion using multicomponent vaporization coupled with detailed fuel chemistry and soot models

A multicomponent vaporization model is integrated with detailed fuel chemistry and soot models for simulating biodiesel–diesel spray combustion. Biodiesel, a fuel mixture comprised of fatty-acid methyl esters, is an attractive alternative to diesel fuel for use in compression-ignition engines. Accurately modelling of the spray, vaporization, and combustion of the fuel mixture is critical to predicting engine performance using biodiesel. In this study, a discrete-component vaporization model was developed to simulate the vaporization of biodiesel drops. The model can predict differences in the vaporization rates of different fuel components. The model was validated by use of experimental data of the measured biodiesel drop size history and spray penetration data obtained from a constant-volume chamber. Gas phase chemical reactions were simulated using a detailed reaction mechanism that also includes PAH reactions leading to the production of soot precursors. A phenomenological multi-step soot model was utilized to predict soot emissions from biodiesel–diesel combustion. The soot model considered various steps of soot formation and destruction, such as soot inception, surface growth, coagulation, and PAH condensation, as well as oxidation by oxygen and hydroxyl-containing molecules. The overall numerical model was validated with experimental data on flame structure and soot distributions obtained from a constant-volume chamber. The model was also applied to predict combustion, soot and NOx emissions from a diesel engine using different biodiesel–diesel blends. The engine simulation results were further analysed to determine the soot emissions characteristics by use of biodiesel–diesel fuels.     

Detailed investigation of soot formation from jet fuel in a diffusion flame with comprehensive and hybrid chemical mechanisms

A numerical and experimental study is performed to investigate soot formation from jet fuel in a laminar coflow diffusion flame. The combustion chemistry of the fuel is simulated using (1) the MURI jet fuel surrogate (Dooley et al. 2012) with a modestly reduced Ranzi mechanism (Ranzi et al. 2012), and (2) the recently proposed HyChem model (Xu et al. 2018) combined with the KAUST PAH mechanism 2 (Wang et al. 2013). The two reaction mechanisms are coupled with a sectional soot model to simulate a coflow diffusion flame of methane doped with the MURI jet fuel surrogate. The combined laser extinction and two-angle elastic light scattering method is used to perform non-intrusive in situ measurements of soot volume fraction, primary particle diameter and number density. The good agreement including soot particle size and number density between the experimental data and the simulation results computed with the reduced Ranzi mechanism demonstrate the robustness of the soot model to changes in fuel composition, as the model parameters are unchanged with a previous numerical study of soot formation of n-propylbenzene/n-dodecane mixtures (Zhang and Thomson, 2018). The computation with the combined HyChem/KAUST mechanism predicts similar results as the computation with the detailed chemistry of the reduced Ranzi mechanism for fuel breakdown, thus the basic premise of the HyChem model that the fuel decomposition process can be greatly simplified with the lumped reaction steps is supported. The results also show that by adding a PAH growth scheme to the HyChem model, the approach can be used to predict soot formation from jet fuel combustion in a laminar coflow diffusion flame. Finally, the dependency of the soot prediction on PAH chemistry is discussed and it is suggested that more experimental data is needed to validate the PAH mechanism and improve the predictive accuracy of the model.     

Soot particle size modelling in 3D simulations of diesel engine combustion

The present work is focused on multi-dimensional simulations of combustion in diesel engines. The primary objective was to test, in a diesel engine framework, a soot particle size model to represent the carbon particle formation and calculate the corresponding size distribution function. Simulations are performed by means of a parallel version of the KIVA3V numerical code, modified to adopt detailed kinetics reaction mechanisms. A skeletal reaction scheme for n-heptane autoignition has been extended, to include PAH kinetics and carbonaceous particle formation and consumption rates: the full reaction set is made up of 82 gas species and 50 species accounting for the particles, thus the complete reaction scheme comprises 132 species and 2206 reaction steps. Four different engine operative conditions, varying engine speed and load, are taken into account and experimentally tested on a single cylinder diesel engine fuelling pure n-heptane. Computed particle size distribution functions are compared with corresponding measurements at the exhaust, performed by a differential mobility spectrometer.

A satisfying agreement between computed and measured combustion profiles is obtained in all the conditions.

A reasonable aerosol evolution can be obtained, yet in all the cases the model exhibits the tendency to overestimate the number of particles within the range 5–160 nm. Moreover calculations predict a nucleation mode not detected by the available instrument. According to the simulations, the total number and size of the nascent particles would not depend on the operative conditions, while the features of the larger aggregates distinctly vary with the engine functioning.     

Modification to Nagle/Strickland-Constable model with consideration of soot nanostructure effects

The oxidation rates of diesel soot from the combustion chamber of a running diesel engine were calculated based on the particle size distributions at different crank angles. The primary particle diameter and nanostructure of soot were obtained by means of high-resolution transmission electron microscopy (HRTEM). The soot characteristics were also investigated by oxidative thermogravimetry and Raman scattering spectrometry.

The results showed the soot nanostructures were dependent on engine operation conditions and combustion phases. The oxidation rates were found to differ by nearly fourfold from that calculated by the Nagle/Strickland-Constable (NSC) model for the soots studied here. The varied oxidation rates were interpreted in terms of differences in nanostructure between the soots. The experimental results were used to modify the NSC model and the fringe length of in-cylinder diesel soot was chosen to describe the influence of graphitisation on the oxidation of soot. The modified NSC model lessened the deviation between measurements and predictions.     

Soot and NO emissions control in a natural gas/diesel fuelled RCCI engine by φ-T map analysis

Soot and NO emissions are considered as major pollutants to the atmosphere from compression ignition engines. Researchers have been dedicated to the reduction of soot and NO emissions. Thus, an advance combustion regime, i.e. reactivity controlled compression ignition (RCCI), was proposed to mitigate the formation of these emissions. In this study, the dynamic ?-T (equivalence ratio vs. temperature) map analysis was applied to visualise the combustion processes associated with the in-cylinder temperature and equivalence ratio in an RCCI engine. Therefore, the soot and NO emissions can be efficiently reduced by controlling the combustion process out of the emissions islands on the ?-T map. This analysis method employs KIVA4-CHEMKIN and SENKIN code to construct ?-T maps under various conditions. To find out the significant parameters of controlling combustion process and emissions formation, four parameters were taken into consideration in a natural gas (NG) and diesel fuelled RCCI engine: NG percentage, the first start of injection (SOI) timing, split fraction of diesel and exhaust gas recirculation (EGR) rate. Each parameter was varied at three levels. Finally, the ?-T maps and final soot and NO emissions were compared among varied conditions for each parameter. It is found that the increased NG percentage can significantly reduce soot because of the absence of C-C bond in NG and the reduced diesel fuel impingement on the surface of the piston or cylinder wall. Increasing EGR can decrease the peak combustion temperature due to the dilution effect and thermal effect, consequently maintaining RCCI at low temperature combustion region. This study also indicates that dynamic ?-T map analysis is efficient at manipulating the combustion process to mitigate the soot and NO emissions formation.     

Modelling soot emission from a direct injection diesel engine fuelled with diesel–methanol dual fuel

The objective of this paper is to develop a soot model for multi-dimensional simulations of diesel–methanol dual-fuel engines to predict engine-out soot emissions. To the two-step soot model a special term, based on experimental study and analysis, is appended to the soot formation rate to account for the effect of methanol. The results of engine-out soot emissions predicted by the models were compared with experimental data and it is shown that the existing model predicts well for diesel engines, whereas the proposed model predicts well for both diesel and dual-fuel engines especially for the large fractional methanol flow rates. The results suggest that the soot model must be modified for the dual-fuel combustion mode.     

基于光谱诊断的烃类火焰碳烟形成机理研究综述

碳烟主要是烃类燃料不完全燃烧生成的产物,其对人类健康、空气质量以及燃烧装置的使用寿命都会产生有害影响。碳烟生成是一个复杂的物理化学过程,控制碳烟排放,需要克服碳烟生成和燃烧过程中物理和化学演化的巨大差异,这些差异表现为对碳烟纳观结构和表面官能团随碳烟氧化活性反应变化的深入探索研究。近些年,研究人员对碳烟的生成机理开展了系列研究,对碳烟生成各个物理化学反应阶段有了一定认识。结合光谱诊断技术可深入了解燃烧系统碳烟形成过程,确定碳烟颗粒分子组成、精细结构、浓度分布等特征,也可从碳烟结构变化、黑体辐射强度等方面详细了解碳烟形成过程。该文旨在阐述光谱诊断技术对烃类火焰碳烟表征的研究进展和发展趋势,探讨LIBS, LII和LIF等作为诊断工具在包含背景辐射的火焰中检测碳烟生成过程产生辐射强度准确性等问题。主要介绍了烃类火焰碳烟的形成机理(从前驱体产生、生长到颗粒生成、凝聚,最后进行颗粒氧化)。总结了探测碳烟性质光谱诊断方法的应用以及光谱诊断技术对燃烧过程中碳烟表征的研究现状,包括对碳烟体积分数、温度和基于图像处理的碳烟结构表征,反应碳烟前驱体(多环芳烃)、反应气氛、温度等对碳烟颗粒物生成的影响。最...     

Combustion and emission modelling of a direct-injection spark-ignition engine by combining flamelet models for premixed and diffusion flames

The combustion and emission production processes of a DISI (direct-injection spark-ignition) engine were modelled by combining flamelet models for premixed and diffusion flames. A new surrogate fuel was proposed to approximate the complicated composition of real gasoline. In contrast to simpler conventional models, the fuel was modelled as a ternary mixture of three hydrocarbons: iso-octane, n-heptane and toluene. Turbulent flame propagation in a partially premixed field was modelled by a premixed flamelet model. The mass fractions of the detailed composition of species in burnt gas were predicted by a diffusion flamelet model. For the pollutant formation modelling, a two-step oxidation of CO and H₂ was used to simulate the secondary diffusion flame. The extended Zeldovich mechanism was used to model NOx formation, while a phenomenological model was used to model soot formation. This model was initially applied to a simple geometry to investigate the fundamentals of the model's behaviour, after which three-dimensional computational fluid dynamic (CFD) simulations were performed in a realistic engine geometry.     

A computational study of soot formation and flame structure of coflow laminar methane/air diffusion flames under microgravity and normal gravity

A numerical study is conducted of methane–air coflow diffusion flames at microgravity (μg) and normal gravity (1g), and comparisons are made with experimental data in the literature. The model employed uses a detailed gas phase chemical kinetic mechanism that includes PAH formation and growth, and is coupled to a sectional soot particle dynamics model. The model is able to accurately predict the trends observed experimentally with reduction of gravity without any tuning of the model for different flames. The microgravity sooting flames were found to have lower temperatures and higher volume fraction than their normal gravity counterparts. In the absence of gravity, the flame radii increase due to elimination of buoyance forces and reduction of flow velocity, which is consistent with experimental observations. Soot formation along the wings is seen to be surface growth dominated, while PAH condensation plays a more major role on centreline soot formation. Surface growth and PAH growth increase in microgravity primarily due to increases in the residence time inside the flame. The rate of increase of surface growth is more significant compared to PAH growth, which causes soot distribution to shift from the centreline of the flame to the wings in microgravity.     

A detailed chemical kinetic model for gas phase combustion of TNT

A detailed chemical kinetic mechanism for gas phase combustion of 2,4,6-tri-nitrotoluene (TNT) has been developed to explore problems of explosive performance and of soot formation during the destruction of munitions. Thermodynamic properties of intermediate and radical species are estimated by group additivity. Reactions for the decomposition and oxidation of TNT and its intermediate products are assembled, based on information from the literature and from analogous reactions where the rate constants are available. The resulting detailed reaction mechanism for TNT is added to existing reaction mechanisms for RDX and for hydrocarbons which can be produced from TNT and RDX. Properties of the reaction mechanism are demonstrated by examining problems of soot formation during open burning of TNT and mixtures of TNT and RDX. Computed results show how addition of oxygen to TNT can reduce the amounts of soot formed in its combustion and why RDX and most mixtures of RDX and TNT do not produce soot during their combustion or incineration.     

Acceleration of the chemistry solver for modeling DI engine combustion using dynamic adaptive chemistry (DAC) schemes

Acceleration of the chemistry solver for engine combustion is of much interest due to the fact that in practical engine simulations extensive computational time is spent solving the fuel oxidation and emission formation chemistry. A dynamic adaptive chemistry (DAC) scheme based on a directed relation graph error propagation (DRGEP) method has been applied to study homogeneous charge compression ignition (HCCI) engine combustion with detailed chemistry (over 500 species) previously using an R-value-based breadth-first search (RBFS) algorithm, which significantly reduced computational times (by as much as 30-fold). The present paper extends the use of this on-the-fly kinetic mechanism reduction scheme to model combustion in direct-injection (DI) engines. It was found that the DAC scheme becomes less efficient when applied to DI engine simulations using a kinetic mechanism of relatively small size and the accuracy of the original DAC scheme decreases for conventional non-premixed combustion engine. The present study also focuses on determination of search-initiating species, involvement of the NO_x chemistry, selection of a proper error tolerance, as well as treatment of the interaction of chemical heat release and the fuel spray. Both the DAC schemes were integrated into the ERC KIVA-3v2 code, and simulations were conducted to compare the two schemes. In general, the present DAC scheme has better efficiency and similar accuracy compared to the previous DAC scheme. The efficiency depends on the size of the chemical kinetics mechanism used and the engine operating conditions. For cases using a small n-heptane kinetic mechanism of 34 species, 30% of the computational time is saved, and 50% for a larger n-heptane kinetic mechanism of 61 species. The paper also demonstrates that by combining the present DAC scheme with an adaptive multi-grid chemistry (AMC) solver, it is feasible to simulate a direct-injection engine using a detailed n-heptane mechanism with 543 species with practical computer time.     

Evaluation and optimisation of phenomenological multi-step soot model for spray combustion under diesel engine-like operating conditions

In this work, a two-dimensional computational fluid dynamics study is reported of an n-heptane combustion event and the associated soot formation process in a constant volume combustion chamber. The key interest here is to evaluate the sensitivity of the chemical kinetics and submodels of a semi-empirical soot model in predicting the associated events. Numerical computation is performed using an open-source code and a chemistry coordinate mapping approach is used to expedite the calculation. A library consisting of various phenomenological multi-step soot models is constructed and integrated with the spray combustion solver. Prior to the soot modelling, combustion simulations are carried out. Numerical results show that the ignition delay times and lift-off lengths exhibit good agreement with the experimental measurements across a wide range of operating conditions, apart from those in the cases with ambient temperature lower than 850 K. The variation of the soot precursor production with respect to the change of ambient oxygen levels qualitatively agrees with that of the conceptual models when the skeletal n-heptane mechanism is integrated with a reduced pyrene chemistry. Subsequently, a comprehensive sensitivity analysis is carried out to appraise the existing soot formation and oxidation submodels. It is revealed that the soot formation is captured when the surface growth rate is calculated using a square root function of the soot specific surface area and when a pressure-dependent model constant is considered. An optimised soot model is then proposed based on the knowledge gained through this exercise. With the implementation of optimised model, the simulated soot onset and transport phenomena before reaching quasi-steady state agree reasonably well with the experimental observation. Also, variation of spatial soot distribution and soot mass produced at oxygen molar fractions ranging from 10.0 to 21.0% for both low and high density conditions are reproduced.     

Understanding in-cylinder soot reduction in the use of high pressure fuel injection in a small-bore diesel engine

This study shows how soot particles inside the cylinder of the engine are reduced due to high pressure fuel injection used in a light-duty single-cylinder optical diesel engine fuelled with methyl decanoate, a selected surrogate fuel for the diagnostics. For various injection pressures, planar laser induced incandescence (PLII) imaging and planar laser-induced fluorescence of hydroxyl (OH-PLIF) imaging were performed to understand the temporal and spatial development of soot and high-temperature flames. In addition, a thermophoresis-based particle sampling technique was used to obtain transmission electron microscope (TEM) images of soot aggregates and primary particles for detailed morphology analysis. The OH-PLIF images suggest that an increase in the injection pressure leads to wider distribution of high-temperature flames likely due to better mixing. The enhanced high-temperature reaction can promote soot formation evidenced by both a faster increase of LII signals and larger soot aggregates on the TEM images. However, the increased OH radicals at higher injection pressure accelerates the soot oxidation as shown in a higher decreasing rate of LII signals as well as dramatic reduction of the sampled soot aggregates at later crank angles. The analysis of nanoscale carbon layer fringe structures also shows a consistent trend that, at higher injection pressure, the soot particles are more oxidized to form more graphitic carbon layer structures. Therefore, it is concluded that the in-cylinder soot reduction at higher injection pressure conditions is due to enhanced soot oxidation despite increased soot formation.     

Multi-lognormal soot particle size distribution for time-resolved laser induced incandescence in diesel engines

In-cylinder and exhaust soot particle size measurements were carried out using time-resolved laser induced incandescence and electrical mobility spectrometer techniques in a single cylinder optical diesel engine and multi-cylinder high-speed diesel engine. The temporal decay of the laser induced incandescence signal from a polydisperse nanoparticle ensemble of soot during transient diesel combustion is shown to be described by both a single-lognormal distribution as well as multi-lognormal size distribution. However, a multi-lognormal particle size distribution is introduced in the existing model for a comprehensive characterisation and realistic reconstruction of the size distribution. Detailed theoretical analysis of multi-lognormal size distribution along with its application to the experimentally measured soot particle size is validated in this work. These results were also qualitatively compared and independently verified by the experimental results obtained by the electrical mobility spectrometer and published transmission electron microscopy data. These findings reveal that the in-cylinder and the exhaust soot particle size distributions in engines are better represented by a multi-lognormal size distribution.     

溶有CO2燃油发动机NOx和碳烟排放的数值研究

本文在KIVA程序的基础上,建立了溶有CO2燃油低温着火模型、碳烟模型,修改了油滴的蒸发模型,并根据实测数据对溶有CO2燃油在缸内的喷射、蒸发、燃烧和燃烧排放物的生成过程进行了数值模拟,溶气燃油喷射时CO2析出过程产生的"微爆"作用促进了燃油的雾化,计算表明溶气燃油喷射形成的可燃混合气分布更均匀,从而改善了缸内局部高温和氧浓度分布不均的条件,减少了NOx和炭烟的生成.     

Endoscopic fuel film,chemiluminescence, and soot incandescence imaging in a direct-injection spark-ignition engine

In direct-injection spark-ignition engines, fuel films formed on the piston surface due to impinging sprays are a major source of soot. Previous studies investigating the fuel films and their correlation to soot production were mostly performed in model experiments or optical engines. These experiments have different operating conditions compared to commercial engines. In this work, fuel films and soot are visualized in an all-metal engine with endoscopic access via laser-induced fluorescence (LIF) and natural incandescence, respectively. Gasoline and a mixture of isooctane/toluene were used as fuel for the experiments. The fuel films were excited by 266 nm laser pulses and visualized by an intensified CCD camera through a modular UV endoscope. Gasoline yielded much higher signal-to-noise ratio, and this fuel typically took an order of magnitude longer to evaporate than isooctane/toluene. The effects of injection time, injection pressure, engine temperature, and combustion on the fuel-film evaporation time were investigated. This film survival time was reduced with higher engine temperature, higher injection pressure, and later injection time, with engine temperature being the most significant parameter, whereas skip-fired combustion had very little effect on the film survival time. In complementary experiments, LIF from fuel films and soot incandescence were simultaneously visualized by an intensified double-frame CCD camera. At lower engine temperatures the fuel films remained distinct, and soot formation was limited to regions above the films, whereas at higher temperatures, fuel films, and hence the soot, appeared to be spread over the whole piston surface. Finally, high-speed imaging showed the spray, chemiluminescence, and soot incandescence, with results broadly consistent with fuel-film LIF and soot incandescence imaging.     

Analysis of combustion chamber insulation effects on the performance and exhaust emissions of a DI diesel engine using a multi-zone model

A comprehensive two-dimensional multi-zone model of a diesel engine cycle is presented in this study, in order to examine the influence of insulating the combustion chamber on the performance and exhaust pollutants emissions of a naturally-aspirated, direct injection (DI), four-stroke, water-cooled diesel engine. The heat insulation is taken into account by the corresponding rise of wall temperature, since this is the final result of insulation useful for the study. It is found that there is no remarkable improvement of engine efficiency, since the decrease of volumetric efficiency has a greater influence on it than the decrease of heat loss to the coolant, which is converted mainly to exhaust gas enthalpy (significant rise of the exhaust gas temperature). As far as the concentration of exhaust pollutant emissions is concerned, it is found that the rising heat insulation leads to a significant increase of the exhaust nitric oxide (NO) and to a moderate increase of the exhaust soot concentration. Plots of temperature, equivalence ratio, NO and soot distributions at various instants of time inside the combustion chamber, emanating from the application of the multi-zone model, aid the correct interpretation of the insulation effects gaining insight into the underlying mechanisms involved.     

Simulation of diesel spray combustion using LES and a multicomponent vapourisation model

Diesel spray and combustion in a constant-volume engine cylinder was simulated by a large eddy simulation (LES) approach coupling with a multicomponent vapourisation (MCV) modelling. The simulation focused on the inclusion of the interaction between fuel spray and gas-phase turbulence flow at the sub-grid scale. The LES was based on the dynamic structure sub-grid model, and an additional source term was added to the filtered momentum equation to account for the effect of drop motion on the gas-phase turbulence. The multicomponent drop vapourisation modelling was based on the continuous thermodynamics approach using a gamma distribution to describe the complex diesel fuel composition and was capable of predicting a more complex drop vapourisation process. The effect of gas-phase turbulence flow on the fuel drop vapourisation process was evaluated through the solution of the gas-phase moments of the distribution in the present LES framework. A non-evaporative spray in a constant-volume engine cylinder was first simulated to examine the behaviours of LES, in comparison with a Reynolds-averaged Navier–Stokes (RANS) simulation based on the RNG k–? model. More realistic diesel spray structures and improved agreement on liquid penetration length with the corresponding experimental data were predicted by the LES, using a grid resolution close to that of RANS. A more comprehensive simulation of diesel spray and combustion in cylindrical combustor was also performed. Predicted distributions of soot particles were compared to the experimental image, and improved agreement with the experimental data was also observed by using the present LES and MCV models. Consequently, results of the present models proved that improved overall performance of the fuel spray simulation can be achieved by the LES without a significant increase in the computational load compared to the RANS.     

柴油引燃天然气的双燃料燃烧机理的研究

本文介绍在一台光学发动机上,利用高速数字摄像和数据采集技术,对柴油引燃天然气双燃料发动机的着火、火焰传播、气缸内压力、压力升高率等变化规律进行的研究。结果表明,采用双燃料的燃烧方式具有明显的多点着火型的预混燃烧特点,与采用纯柴油的燃烧方式相比,燃烧持续期短、产生的碳烟少,但爆发压力高、压力升高率大。     

Joint-scalar transported PDF modeling of soot formation and oxidation

The ability of the transported probability density function (PDF) approach to reproduce the evolution of mean, rms fluctuations, and conditional PDFs of soot is explored in the context of two turbulent ethylene diffusion flames at Reynolds numbers of 11,800 and 15,600. The chemical similarity between surface reactions and PAH formation is explored on the basis of a second ring PAH analogy, and soot oxidation is accounted for through reactions with O, OH, and O₂. The method of moments is used to account for coagulation and agglomeration in the coalescent and fractal aggregate limits. The soot model is coupled with a transported PDF approach closed at the joint-scalar level to directly account for interactions between turbulence, and the solid and gas phase chemistry. The latter is represented by a systematically reduced reaction mechanism for ethylene featuring 144 reactions, 15 solved and 14 steady-state species. Radiation from soot and gas phase species is accounted for through the RADCAL method and the inclusion of enthalpy into the joint-scalar PDF. Predicted temperature and soot statistics compare well with experimental data indicating the practical potential of the approach and the importance of turbulence-chemistry interactions in the context of soot formation and burnout.