苯和苯/C_2H_6O混合燃料低压燃烧的实验与模型研究
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摘要
化石燃料的燃烧是现代社会主要的能源供应来源,在能源、工业、交通、国防等重要领域发挥着具有举足轻重的作用。但大量化石燃料的消耗带来了严重的能源问题和环境问题,这就需要我们一方面继续对化石燃料开展燃烧研究以提高燃烧效率、控制燃烧污染物排放,另一方面发展生物质燃料并对其开展燃烧研究,以获得生物质燃料的燃烧性能与新型污染物形成机理。这也是本论文的两大侧重点。
在化石燃料燃烧研究方面,本论文选取苯这一结构最简单、沸点最低的芳烃燃料作为研究对象。芳烃是石油产品及其替代燃料的重要组分,可以提高汽油的抗爆性和抗氧化性,但也会降低燃料的燃烧性能。另一方面,芳烃燃烧更能够促进多环芳烃(PAH)和碳烟等重要燃烧污染物的形成,特别是由于芳烃分子中已存在苯环结构,更有利于研究复杂的碳烟形成机理。因此,目前对芳烃燃烧化学动力学的研究将有利于发展替代燃料的燃烧化学动力学模型(下简称模型)和理解碳烟形成机理。基于实验的方便性、体系的简单性和研究的基础性,苯的燃烧化学动力学研究成为芳烃燃烧研究中最为重要的课题。虽然前人已经对苯燃烧做过大量的研究,但由于大部分实验工作存在探测手段限制和反应氛围单一等问题,无法为苯燃烧模型的发展提供充足的验证数据。因此,本论文利用同步辐射真空紫外光电离质谱(SVUV-PIMS)技术研究苯的低压热解和不同当量的低压层流预混火焰,并基于实验结果的验证发展了详细的苯燃烧模型。
实验上,在30Torr条件下开展了流动管热解和涵盖贫燃、当量、富燃情况的五种层流预混火焰(当量分别为0.75、1.00、1.25、1.50和1.75)实验。实验中,在各实验条件下通过扫描光电离质谱和光电离效率谱,获得了燃烧物种的质荷比和电离能信息,从而鉴别出了主要产物、自由基、同分异构体和PAH等各类燃烧物种的分子结构。其中热解实验中产物的种类较少,而火焰中探测到分子量介于2至240之间近百种中间体及稳定物种,且富燃火焰中探测到多种大质量单环芳烃(MAH)和PAH。在热解实验中,通过扫描温度得到了热解产物的摩尔分数随温度的变化曲线；而在火焰实验中则通过在不同光子能量下扫描燃烧炉轴向位置获得产物质谱信号的空间分布,并通过计算得到火焰物种的摩尔分数随火焰轴向空间位置的变化曲线。此外,在火焰实验中通过对各当量火焰中温度和物种浓度的分析,得出了关键物种的浓度随当量的变化规律。
模型发展上,本论文中的苯燃烧模型是在本课题组早期芳烃模型的基础上发展起来的。利用CHEMKIN Pro软件对热解和层流预混火焰进行模拟,通过对模拟结果和实验结果进行对比,结合相关文献的研究成果,剔除了不合理的反应路径,更正了不准确的速率常数,并加入了详细的苯醌子机理和部分C5氧化物的反应,从而完善并优化了详细的苯燃烧模型。
利用生成速率(ROP)分析和敏感性分析,对热解和各火焰中苯的分解路径、重要中间体和典型大质量芳烃的生成与消耗路径进行了详尽分析。在热解过程中,苯主要通过由H自由基进攻引发的H提取反应得到苯基,并继续分解成更小的热解产物,通过苯基与其他中间体的复合反应还可以得到分子量更大的芳烃。在层流预混火焰中,苯的初始分解过程均主要通过H提取反应得到苯基,但该过程在贫燃和当量条件下是由O和OH进攻驱动,而在富燃条件下的主要通道则与热解实验相同。在贫燃和当量条件下,苯基最主要的消耗通道是被氧化成苯氧基,苯氧基大多转化为苯酚或被氧化成苯醌；而在富燃火焰中,苯基除了被氧化成苯氧基之外,通过单分子解离或自由基辅助开环反应也占据一定的消耗比例。更小的碳氢中间体和产物大多来自于苯氧基和苯醌的后续分解路径。在富燃预混火焰的芳烃生长过程中,苯基是大多数芳烃物种生长的起点,如单环芳烃的生成直接依赖于苯基与C1-C2中间体的反应,萘、茚和联苯则主要由苯基与C3以上中间体反应得到。此外,各种共轭的芳烃自由基,如苄基和茚基等,也对芳烃生长和消耗起到重要的作用。
在生物质燃料燃烧研究方面,综合考虑应用方式、实用性、燃料同分异构体影响等方面,本论文研究了苯掺混乙醇和二甲醚(分子式均为C2H60)低压预混火焰,以克服前人碳氢燃料掺混生物质燃料燃烧研究工作中多采用C4以下气态碳氢燃料、中间体检测不够全面等问题,从而指导生物质燃料分子结构影响碳氢燃料燃烧过程的机理研究。在保持碳氧比的前提下,利用SVUV-PIMS技术分别探测了C2H60掺混比为0、15%、30%和50%的四种火焰的物种构成及浓度,研究了乙醇和二甲醚(DME)的添加对苯火焰中主要产物、碳氢中间体、含氧中间体、大质量MAH和PAH浓度的影响。在模型研究方面,通过在苯模型的基础上加入乙醇和二甲醚子机理构建了苯/C2H60掺混燃料燃烧动力学模型,并结合ROP分析对苯/乙醇系列火焰和苯/DME系列火焰中主要路径进行了分析。
对于不同掺混比的苯/乙醇火焰和苯/二甲醚火焰,随着掺混比的提高,其主要产物中H2和H2O的浓度逐渐增加,而CO和CO2的浓度则逐渐减少。就C6以下碳氢中间体而言,乙醇和二甲醚的添加对各自的直接分解产物浓度的影响最为明显,例如乙醇主要对C2以下碳氢中间体影响巨大,而二甲醚则主要影响CH3和CH4；此外,它们的添加对主要生成路径涉及到其直接分解产物者也会具有促进作用。随着乙醇和二甲醚掺混比的增加,C2以下含氧中间体如CH2O、CH3CHO的浓度也受到了明显的影响,这些均与含氧燃料的分子结构和初始分解过程密切相关。
随着乙醇和二甲醚掺混比的提高,大质量MAH和PAH的生成也体现出较强的规律性,例如主要生成路径涉及到含氧燃料直接分解产物的大质量MAH产物如苄基和甲苯的生成浓度随掺混比的增加而不断增加,而PAH类化合物如茚、萘等的生成浓度则随乙醇和二甲醚掺混比的提高而不断减少。因此可以总结出在苯及苯掺混C2H6O燃料火焰中,无论是大质量MAH还是PAH,其主要生成路径均来自于苯基与小分子的反应,即苯基是这些火焰中芳烃生长过程的起点和最重要的PAH前驱体。此外,由于本工作中火焰的碳氧比恒定且含氧燃料分子中的氢碳比远远大于苯分子,因此提供了一个抑制了混合物中O原子浓度和反应中燃料分子周围当地氧浓度的环境,从而凸显出含氧燃料对苯的替换效应在降低PAH和碳烟形成中所具有的重要性。
在本工作的基础上,未来拟开展变压力热解实验和火焰实验,对现有苯火焰模型进行进一步的发展和优化,将其应用范围扩展至常压和高压条件。在苯火焰模型的基础上,拟针对各种单支链烷基苯、二甲苯和三甲苯等芳烃燃料开展变压力热解和预混火焰的实验和动力学模型研究,进而更深入地理解芳烃燃料的燃烧动力学。
Combustion of fossil fuels is the most important source of energy supply for modern society, and plays a decisive role in the strategic fields such as energy, industry, transportation and defense. However, the rapid consumption of fossil fuels causes serious energy and environmental problems, which raises the demands in two research topics. On one hand, more efforts should be devoted to the combustion researches of fossil fuels in order to improve the combustion efficiency and reduce the pollutant emissions; on the other hand, the development and combustion researches of biofuels are urgently needed for more plenty supply of renewable energy sources. This paper will focus on the two aspects.
In the combustion study of fossil fuels, benzene which has the simplest structure and lowest boil point among all aromatic hydrocarbons was selected as a representative of aromatic fuels in this work. Aromatic hydrocarbons are important components of petroleum-derived oils and their surrogates. They can improve the antiknocking quality and antioxidative stability of gasoline, but reduce the combustion performance of transportation fuels meanwhile. Furthermore, the combustion of aromatics can promote the formation of polycyclic aromatic hydrocarbons (PAHs) and soot due to the existence of benzenoid ring in aromatic molecules, and becomes an ideal system to study their complicated formation mechanism. Thus, investigations on the combustion chemistry of aromatic fuels will benefit the development of kinetic models of surrogate fuels and the understanding of soot formation mechanism. Because of the convenience in experimental work, the simplicity of research system and the role as a start point to study larger aromatics combustion, the combustion chemistry of benzene has been the most important topic in the research of aromatics combustion. Though a lot of experimental studies of benzene combustion have been carried out previously, the validation data for benzene model are still deficient due to the limitations of conventional diagnostic methods and incomprehensive reaction circumstances. In this work, synchrotron radiation vacuum ultraviolet photo ionization mass spectrometry (SVUV-PIMS) was employed to study the low-pressure pyrolysis of benzene and low-pressure laminar premixed flames of benzene at various equivalent ratios (Φ). Based on the validation by experimental results, a detailed kinetic model of benzene was developed.
The experimental work includes flow reactor pyrolysis and five laminar premixed flames (Φ=0.75,1.00,1.25,1.50and1.75) at30Torr. Based on the measurements of photoionization mass spectra and photoionization efficiency (PIE) spectra, combustion species including major species, radicals, isomers and PAHs were identified. Compared with the limited number of pyrolysis products, about100flame species with m/z=2～240were detected, including many large monocyclic aromatic hydrocarbons (MAHs) and PAHs in the rich flames. In the pyrolysis experiment, photo ionization mass spectra were measured at several fixed photon energies to obtain the mole fraction profiles of pyrolysis products against temperature. In the flame experiments, mole fraction profiles of major species and intermediates were obtained by scanning burner position at several photon energies. Based on the analysis of experimental temperature and mole fractions profiles, the concentration tendencies of key intermediates with the increase of equivalence ratios were found.
The kinetic model of benzene was developed from our previous model of aromatic fuels. CHEMKIN Pro software was used to simulate the pyrolysis and premixed flames. Based on the comparison between the simulated and experimental results and recent literature studies of related reaction pathways, unreasonable reactions were eliminated, inaccurate rate constants were corrected, and benzoquinone sub-mechanism and reactions of some C5oxygenates were added, which improve the performance of this model.
Rate of production (ROP) analysis and sensitivity analysis were used to analyze the decomposition pathways of fuels, the formation and consumption pathways of key intermediates and typical large aromatics. In the pyrolysis, benzene is mainly consumed to form phenyl by the H-abstraction reaction via H attack. Sequentially, phenyl can either decompose to smaller products or yield large aromatics via combination reactions with other species. In laminar premixed flames, H-abstraction still controls the decomposition of benzene, and is driven by H attack in the rich flames and by O and OH attack in the lean and stoichiometric flames. In the lean and stoichiometric flames, phenyl is mainly consumed via oxidation reactions to produce phenoxyl radical which is sequentially converted to phenol or oxidized to benzoquinone. In the rich flames, phenyl can also be consumed by unimolecular or radical assisted ring-opening reactions. Smaller hydrocarbon intermediates are mainly produced via consumption processes of phenoxyl and benzoquinone in all flames. For the aromatic growth process in the rich flames, it is mainly initiated by reactions involving phenyl. For example, the formation of MAHs is directly related to the reactions between phenyl and C1-C2intermediates; naphthalene, indene and biphenyl are mainly produced from reactions of phenyl and C3-C6species.
In the combustion study of biofuels, ethanol and dimethyl ether (DME), two C2H6O isomers, are selected as the dopants in the benzene flames in order to avoid the limitations in previous hydrocarbon/biofuel combustion studies and help interpret the molecular structure influences of biofuels on hydrocarbon combustion. By maintaining constant C/O ratio, combustion species were identified by using SVUV-PIMS in four benzene/C2H6O flames with inlet C2H6O/(benzene+C2H6O) mole ratios (simplified as C2H6O ratio) of0,15%,30%and50%. The influences of ethanol and DME addition to the concentrations of major products, hydrocarbon and oxygenated intermediates, and large MAHs and PAHs in the rich benzene flame were investigated. A detailed benzene/C2H6O model was developed by adding the sub-mechanisms of ethanol and DME to the benzene model. ROP analysis was performed to analyze the major reaction pathways in the benzene/ethanol and benzene/DME flames.
In the benzene/ethanol and benzene/DME flames, with the increase of C2H6O ratio, the concentrations of H2and H2O gradually increase, and those of CO and CO2decrease. For C6and smaller hydrocarbon intermediates, ethanol and DME show great influences on the yield of their decomposition products. For example, ethanol affects C1-C2intermediates, and DME mainly influences CH3and CH4. Besides, the addition of ethanol and DME also promotes the intermediates whose major formation pathways involves the decomposition products of dopants. As the C2H6O ratio increases, the mole fractions of C1-C2oxygenated intermediates including CH2O, CH3CHO, etc. are also affected, which mainly depend on the molecular structures and the primary decomposition processes of the dopants.
With the increase of C2H6O ratio, formation of large MAHs and PAHs represents apparent relationships. For example, MAHs like benzyl and toluene have increasing concentrations, while the formation of PAHs such as indene and naphthalene are inhibited. It is concluded that in both benzene and benzene/C2H6O flames, both large MAHs and PAHs are produced from the reactions between phenyl and small species, which indicates that phenyl is the start point of aromatic growth process and the most important precursor of PAHs in these flames. Because the C/O ratio keeps constant in all flames and the H/C ratios in the molecules of dopants are far greater than that in benzene, the oxygen concentrations are limited in both the inlet mixtures and the flames, which reveals the importance of substitution effect of oxygenated fuels to benzene in reducing the formation of PAHs and soot.
Based on the present work, pyrolysis and laminar premixed flame experiments at various pressures will be performed in the near future, which will be used for the further development of the present benzene model to broaden its applications at atmospheric and high pressures. Based on this model, experimental and kinetic modeling studies of pyrolysis and laminar premixed flames will be performed for complex aromatic fuels including monosubstituted alkylbenzenes, xylenes and trimethylbenzenes, leading to a further understanding of the combustion chemistry of aromatic fuels.
在化石燃料燃烧研究方面,本论文选取苯这一结构最简单、沸点最低的芳烃燃料作为研究对象。芳烃是石油产品及其替代燃料的重要组分,可以提高汽油的抗爆性和抗氧化性,但也会降低燃料的燃烧性能。另一方面,芳烃燃烧更能够促进多环芳烃(PAH)和碳烟等重要燃烧污染物的形成,特别是由于芳烃分子中已存在苯环结构,更有利于研究复杂的碳烟形成机理。因此,目前对芳烃燃烧化学动力学的研究将有利于发展替代燃料的燃烧化学动力学模型(下简称模型)和理解碳烟形成机理。基于实验的方便性、体系的简单性和研究的基础性,苯的燃烧化学动力学研究成为芳烃燃烧研究中最为重要的课题。虽然前人已经对苯燃烧做过大量的研究,但由于大部分实验工作存在探测手段限制和反应氛围单一等问题,无法为苯燃烧模型的发展提供充足的验证数据。因此,本论文利用同步辐射真空紫外光电离质谱(SVUV-PIMS)技术研究苯的低压热解和不同当量的低压层流预混火焰,并基于实验结果的验证发展了详细的苯燃烧模型。
实验上,在30Torr条件下开展了流动管热解和涵盖贫燃、当量、富燃情况的五种层流预混火焰(当量分别为0.75、1.00、1.25、1.50和1.75)实验。实验中,在各实验条件下通过扫描光电离质谱和光电离效率谱,获得了燃烧物种的质荷比和电离能信息,从而鉴别出了主要产物、自由基、同分异构体和PAH等各类燃烧物种的分子结构。其中热解实验中产物的种类较少,而火焰中探测到分子量介于2至240之间近百种中间体及稳定物种,且富燃火焰中探测到多种大质量单环芳烃(MAH)和PAH。在热解实验中,通过扫描温度得到了热解产物的摩尔分数随温度的变化曲线；而在火焰实验中则通过在不同光子能量下扫描燃烧炉轴向位置获得产物质谱信号的空间分布,并通过计算得到火焰物种的摩尔分数随火焰轴向空间位置的变化曲线。此外,在火焰实验中通过对各当量火焰中温度和物种浓度的分析,得出了关键物种的浓度随当量的变化规律。
模型发展上,本论文中的苯燃烧模型是在本课题组早期芳烃模型的基础上发展起来的。利用CHEMKIN Pro软件对热解和层流预混火焰进行模拟,通过对模拟结果和实验结果进行对比,结合相关文献的研究成果,剔除了不合理的反应路径,更正了不准确的速率常数,并加入了详细的苯醌子机理和部分C5氧化物的反应,从而完善并优化了详细的苯燃烧模型。
利用生成速率(ROP)分析和敏感性分析,对热解和各火焰中苯的分解路径、重要中间体和典型大质量芳烃的生成与消耗路径进行了详尽分析。在热解过程中,苯主要通过由H自由基进攻引发的H提取反应得到苯基,并继续分解成更小的热解产物,通过苯基与其他中间体的复合反应还可以得到分子量更大的芳烃。在层流预混火焰中,苯的初始分解过程均主要通过H提取反应得到苯基,但该过程在贫燃和当量条件下是由O和OH进攻驱动,而在富燃条件下的主要通道则与热解实验相同。在贫燃和当量条件下,苯基最主要的消耗通道是被氧化成苯氧基,苯氧基大多转化为苯酚或被氧化成苯醌；而在富燃火焰中,苯基除了被氧化成苯氧基之外,通过单分子解离或自由基辅助开环反应也占据一定的消耗比例。更小的碳氢中间体和产物大多来自于苯氧基和苯醌的后续分解路径。在富燃预混火焰的芳烃生长过程中,苯基是大多数芳烃物种生长的起点,如单环芳烃的生成直接依赖于苯基与C1-C2中间体的反应,萘、茚和联苯则主要由苯基与C3以上中间体反应得到。此外,各种共轭的芳烃自由基,如苄基和茚基等,也对芳烃生长和消耗起到重要的作用。
在生物质燃料燃烧研究方面,综合考虑应用方式、实用性、燃料同分异构体影响等方面,本论文研究了苯掺混乙醇和二甲醚(分子式均为C2H60)低压预混火焰,以克服前人碳氢燃料掺混生物质燃料燃烧研究工作中多采用C4以下气态碳氢燃料、中间体检测不够全面等问题,从而指导生物质燃料分子结构影响碳氢燃料燃烧过程的机理研究。在保持碳氧比的前提下,利用SVUV-PIMS技术分别探测了C2H60掺混比为0、15%、30%和50%的四种火焰的物种构成及浓度,研究了乙醇和二甲醚(DME)的添加对苯火焰中主要产物、碳氢中间体、含氧中间体、大质量MAH和PAH浓度的影响。在模型研究方面,通过在苯模型的基础上加入乙醇和二甲醚子机理构建了苯/C2H60掺混燃料燃烧动力学模型,并结合ROP分析对苯/乙醇系列火焰和苯/DME系列火焰中主要路径进行了分析。
对于不同掺混比的苯/乙醇火焰和苯/二甲醚火焰,随着掺混比的提高,其主要产物中H2和H2O的浓度逐渐增加,而CO和CO2的浓度则逐渐减少。就C6以下碳氢中间体而言,乙醇和二甲醚的添加对各自的直接分解产物浓度的影响最为明显,例如乙醇主要对C2以下碳氢中间体影响巨大,而二甲醚则主要影响CH3和CH4；此外,它们的添加对主要生成路径涉及到其直接分解产物者也会具有促进作用。随着乙醇和二甲醚掺混比的增加,C2以下含氧中间体如CH2O、CH3CHO的浓度也受到了明显的影响,这些均与含氧燃料的分子结构和初始分解过程密切相关。
随着乙醇和二甲醚掺混比的提高,大质量MAH和PAH的生成也体现出较强的规律性,例如主要生成路径涉及到含氧燃料直接分解产物的大质量MAH产物如苄基和甲苯的生成浓度随掺混比的增加而不断增加,而PAH类化合物如茚、萘等的生成浓度则随乙醇和二甲醚掺混比的提高而不断减少。因此可以总结出在苯及苯掺混C2H6O燃料火焰中,无论是大质量MAH还是PAH,其主要生成路径均来自于苯基与小分子的反应,即苯基是这些火焰中芳烃生长过程的起点和最重要的PAH前驱体。此外,由于本工作中火焰的碳氧比恒定且含氧燃料分子中的氢碳比远远大于苯分子,因此提供了一个抑制了混合物中O原子浓度和反应中燃料分子周围当地氧浓度的环境,从而凸显出含氧燃料对苯的替换效应在降低PAH和碳烟形成中所具有的重要性。
在本工作的基础上,未来拟开展变压力热解实验和火焰实验,对现有苯火焰模型进行进一步的发展和优化,将其应用范围扩展至常压和高压条件。在苯火焰模型的基础上,拟针对各种单支链烷基苯、二甲苯和三甲苯等芳烃燃料开展变压力热解和预混火焰的实验和动力学模型研究,进而更深入地理解芳烃燃料的燃烧动力学。
Combustion of fossil fuels is the most important source of energy supply for modern society, and plays a decisive role in the strategic fields such as energy, industry, transportation and defense. However, the rapid consumption of fossil fuels causes serious energy and environmental problems, which raises the demands in two research topics. On one hand, more efforts should be devoted to the combustion researches of fossil fuels in order to improve the combustion efficiency and reduce the pollutant emissions; on the other hand, the development and combustion researches of biofuels are urgently needed for more plenty supply of renewable energy sources. This paper will focus on the two aspects.
In the combustion study of fossil fuels, benzene which has the simplest structure and lowest boil point among all aromatic hydrocarbons was selected as a representative of aromatic fuels in this work. Aromatic hydrocarbons are important components of petroleum-derived oils and their surrogates. They can improve the antiknocking quality and antioxidative stability of gasoline, but reduce the combustion performance of transportation fuels meanwhile. Furthermore, the combustion of aromatics can promote the formation of polycyclic aromatic hydrocarbons (PAHs) and soot due to the existence of benzenoid ring in aromatic molecules, and becomes an ideal system to study their complicated formation mechanism. Thus, investigations on the combustion chemistry of aromatic fuels will benefit the development of kinetic models of surrogate fuels and the understanding of soot formation mechanism. Because of the convenience in experimental work, the simplicity of research system and the role as a start point to study larger aromatics combustion, the combustion chemistry of benzene has been the most important topic in the research of aromatics combustion. Though a lot of experimental studies of benzene combustion have been carried out previously, the validation data for benzene model are still deficient due to the limitations of conventional diagnostic methods and incomprehensive reaction circumstances. In this work, synchrotron radiation vacuum ultraviolet photo ionization mass spectrometry (SVUV-PIMS) was employed to study the low-pressure pyrolysis of benzene and low-pressure laminar premixed flames of benzene at various equivalent ratios (Φ). Based on the validation by experimental results, a detailed kinetic model of benzene was developed.
The experimental work includes flow reactor pyrolysis and five laminar premixed flames (Φ=0.75,1.00,1.25,1.50and1.75) at30Torr. Based on the measurements of photoionization mass spectra and photoionization efficiency (PIE) spectra, combustion species including major species, radicals, isomers and PAHs were identified. Compared with the limited number of pyrolysis products, about100flame species with m/z=2～240were detected, including many large monocyclic aromatic hydrocarbons (MAHs) and PAHs in the rich flames. In the pyrolysis experiment, photo ionization mass spectra were measured at several fixed photon energies to obtain the mole fraction profiles of pyrolysis products against temperature. In the flame experiments, mole fraction profiles of major species and intermediates were obtained by scanning burner position at several photon energies. Based on the analysis of experimental temperature and mole fractions profiles, the concentration tendencies of key intermediates with the increase of equivalence ratios were found.
The kinetic model of benzene was developed from our previous model of aromatic fuels. CHEMKIN Pro software was used to simulate the pyrolysis and premixed flames. Based on the comparison between the simulated and experimental results and recent literature studies of related reaction pathways, unreasonable reactions were eliminated, inaccurate rate constants were corrected, and benzoquinone sub-mechanism and reactions of some C5oxygenates were added, which improve the performance of this model.
Rate of production (ROP) analysis and sensitivity analysis were used to analyze the decomposition pathways of fuels, the formation and consumption pathways of key intermediates and typical large aromatics. In the pyrolysis, benzene is mainly consumed to form phenyl by the H-abstraction reaction via H attack. Sequentially, phenyl can either decompose to smaller products or yield large aromatics via combination reactions with other species. In laminar premixed flames, H-abstraction still controls the decomposition of benzene, and is driven by H attack in the rich flames and by O and OH attack in the lean and stoichiometric flames. In the lean and stoichiometric flames, phenyl is mainly consumed via oxidation reactions to produce phenoxyl radical which is sequentially converted to phenol or oxidized to benzoquinone. In the rich flames, phenyl can also be consumed by unimolecular or radical assisted ring-opening reactions. Smaller hydrocarbon intermediates are mainly produced via consumption processes of phenoxyl and benzoquinone in all flames. For the aromatic growth process in the rich flames, it is mainly initiated by reactions involving phenyl. For example, the formation of MAHs is directly related to the reactions between phenyl and C1-C2intermediates; naphthalene, indene and biphenyl are mainly produced from reactions of phenyl and C3-C6species.
In the combustion study of biofuels, ethanol and dimethyl ether (DME), two C2H6O isomers, are selected as the dopants in the benzene flames in order to avoid the limitations in previous hydrocarbon/biofuel combustion studies and help interpret the molecular structure influences of biofuels on hydrocarbon combustion. By maintaining constant C/O ratio, combustion species were identified by using SVUV-PIMS in four benzene/C2H6O flames with inlet C2H6O/(benzene+C2H6O) mole ratios (simplified as C2H6O ratio) of0,15%,30%and50%. The influences of ethanol and DME addition to the concentrations of major products, hydrocarbon and oxygenated intermediates, and large MAHs and PAHs in the rich benzene flame were investigated. A detailed benzene/C2H6O model was developed by adding the sub-mechanisms of ethanol and DME to the benzene model. ROP analysis was performed to analyze the major reaction pathways in the benzene/ethanol and benzene/DME flames.
In the benzene/ethanol and benzene/DME flames, with the increase of C2H6O ratio, the concentrations of H2and H2O gradually increase, and those of CO and CO2decrease. For C6and smaller hydrocarbon intermediates, ethanol and DME show great influences on the yield of their decomposition products. For example, ethanol affects C1-C2intermediates, and DME mainly influences CH3and CH4. Besides, the addition of ethanol and DME also promotes the intermediates whose major formation pathways involves the decomposition products of dopants. As the C2H6O ratio increases, the mole fractions of C1-C2oxygenated intermediates including CH2O, CH3CHO, etc. are also affected, which mainly depend on the molecular structures and the primary decomposition processes of the dopants.
With the increase of C2H6O ratio, formation of large MAHs and PAHs represents apparent relationships. For example, MAHs like benzyl and toluene have increasing concentrations, while the formation of PAHs such as indene and naphthalene are inhibited. It is concluded that in both benzene and benzene/C2H6O flames, both large MAHs and PAHs are produced from the reactions between phenyl and small species, which indicates that phenyl is the start point of aromatic growth process and the most important precursor of PAHs in these flames. Because the C/O ratio keeps constant in all flames and the H/C ratios in the molecules of dopants are far greater than that in benzene, the oxygen concentrations are limited in both the inlet mixtures and the flames, which reveals the importance of substitution effect of oxygenated fuels to benzene in reducing the formation of PAHs and soot.
Based on the present work, pyrolysis and laminar premixed flame experiments at various pressures will be performed in the near future, which will be used for the further development of the present benzene model to broaden its applications at atmospheric and high pressures. Based on this model, experimental and kinetic modeling studies of pyrolysis and laminar premixed flames will be performed for complex aromatic fuels including monosubstituted alkylbenzenes, xylenes and trimethylbenzenes, leading to a further understanding of the combustion chemistry of aromatic fuels.
引文
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