柴油/甲醇二元燃料燃烧反应动力学研究
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摘要
柴油/甲醇二元燃料燃烧是缓解能源与环境双重压力的一种经济、高效、清洁的发动机燃烧模式。由于对这种燃烧模式中涉及到较为复杂和重要的燃料间燃烧化学耦合作用研究的缺失致使进一步的燃烧分析遭遇障碍。本文采用数值模拟和实验的方法，对柴油/甲醇参比燃料低温氧化（自燃）和高温氧化（燃烧）两个方面分别进行了反应动力学层面的研究与探讨。在此基础上，建立并验证了可以用于柴油/甲醇二元燃料缸内燃烧数值模拟的自燃与燃烧骨架机理。
在柴油/甲醇低温氧化的研究中选取正庚烷作为柴油的参比燃料，开展了甲醇/正庚烷的自燃特性的数值模拟分析。结果表明甲醇的加入对正庚烷的自燃有强烈的抑制作用。通过反应路径分析和贡献率分析发现，甲醇的加入改变了原正庚烷低温氧化自由基池中OH·和HO_2·自由基的生成与消耗。温度为1000K以下时，甲醇实际上将高活性的OH·转化为不活跃的H_2O_2从而抑制OH·的增殖。当温度高于1000K时H_2O_2分解的能量壁垒被打破，甲醇对OH·的抑制作用消失，对自燃的抑制作用也随即消失，从数值上解释了在发动机和定容装置中获得的柴油引燃甲醇自燃的观察结果。在此研究基础上，将研究对象从甲醇扩展到其他高辛烷值燃料，依照这些高辛烷值燃料对正庚烷自燃抑制作用原理的不同将它们归类，总结并提出了高辛烷值燃料与高十六烷值燃料低温氧化的一般原理。
在柴油/甲醇高温氧化的研究中选取正庚烷作为理论当量比条件下柴油的参比燃料，选取正庚烷/甲苯作为富燃条件下柴油的参比燃料。采用实验和模拟的手段研究了低压层流预混火焰中甲醇的加入对柴油参比燃料燃烧的影响。结果表明甲醇的加入无论在理论当量比下还是在高当量比下对柴油参比燃料的降解都没有影响，但在富燃火焰中可观察到多环芳香烃（PAHs）受到明显的抑制。原因在于醇的加入一方面替代了一部分烃燃料，另外使参比燃料中的甲苯在中温区被提前消耗，二者结合造成进入高温PAHs生成区的甲苯及其消耗率降低。在火焰中聚合反应的放大效应下，醇的加入使得PAHs生成率的降幅更为明显。
在以上燃料氧化机理分析的基础上，根据柴油/甲醇二元燃料缸内燃烧的特点，创建了适用于缸内燃烧的甲醇/正庚烷骨架机理。该机理包含41步反应，30种物质。采用详细机理计算结果和基础燃烧实验对该机理在自燃、HCCI发动机缸内燃烧、层流预混火焰、甲醇火焰传播速率方面进行了验证。最后采用柴油/甲醇二元燃料缸内燃烧实验结果对该机理进行了耦合CFD计算的验证，结果表明该机理获得计算结果与试验结果具有很好的一致性。
Diesel/methanol dual fuel combustion is an economical, efficient and cleancombustion method, and it is helpful to solve the energy and environment problems.However the development of duel fuel combustion is hindered by the lack of the studyon chemical kinetics due to its complexity in duel fuel combustion. Modeling andexperimental research were carried out in present kinetics work to study the lowtemperature oxidation (auto ignition) and high temperature oxidation (combustion) ofthe diesel surrogate fuel/methanol blends. Based on the kinetics analysis, a skeletalmechanism used in dual fuel in-cylinder auto ignition and combustion was built andverified.
N-heptane was selected as the diesel surrogate fuel in diesel/methanol lowtemperature oxidation. The ignition properties of methanol/n-heptane dual fuel havebeen studied via kinetics simulation. The resu lts show that the ignition of n-heptane isobviously delayed by methanol addition. The production and consumption of OH· andHO_2· radical in the radical pool are changed which is observed in the reaction pathand rate contribution analysis. OH· with high activity is converted into H_2O_2with lowactivity by the help of methanol below1000K. When the temperature exceeds1000K, the energy barrier of H_2O_2decomposition is broken, and then the inhibition effectof methanol on OH· concentration and ignition disappears consequently. Thus theignition inhibition observed in the engine in-cylinder combustion and in the constantvessel can be explained. Further research is expended to other common used highoctane number fuels. These fuels are classified according to their differentmechanisms of ignition inhibition effect on n-heptane. A universal rule of thechemical mechanism between high octane number fuel and high cetane number fuel isfinally obtained.
N-heptane and n-heptane/toluene blends were selected as the diesel surrogatefuel in diesel/methanol high temperature oxidation under stoichiometric ratio and fuelrich conditions respectively. Low pressure premixed laminar flame were used in theexperimental and simulation works to seek the effect of methanol addition on dieselsurrogate combustion. The results show that methanol has little effect on thedegradation of hydrocarbon fuel under both stoichiometric ratio and fuel richconditions. However, in the fuel rich flames, the concentrations of polycyclic aromatic hydrocarbons (PAHs) decrease significantly after alcohol addition. The reason is: first,a part of hydrocarbon fuels is replaced by alcohol; second, toluene as the parent fuelof PAHs is consumed in intermediated temperature zone in advance by the help ofalcohol oxidation, and then toluene, which flows into PAHs formation zone with hightemperature, decreases. In addition, the polymerization reactions have anamplification effect which leads to the more significant decrease in the productionrates of PAHs than the decrease in the consumption rates of toluene.
A methanol/n-heptane skeletal mechanism which is used for in-cylindercombustion simulation was built based on the kinetics analysis above and theproperties of dual fuel in-cylinder combustion. The mechanism contains41reactionsand30kinds of species. It has been validated by comparing with the results ofdetailed mechanism simulation and fundamental experiments, including auto ignition,HCCI engine combustion, premixed flame and methanol flame speed. Finally thepressure and heat release rate of diesel/methanol duel fuel in-cylinder combustionwere adopted to validate the reliability of skeletal mechanism coupling with CFDsimulation. Excellent consistencies between the numerical results and theexperimental results were obtained.
在柴油/甲醇低温氧化的研究中选取正庚烷作为柴油的参比燃料，开展了甲醇/正庚烷的自燃特性的数值模拟分析。结果表明甲醇的加入对正庚烷的自燃有强烈的抑制作用。通过反应路径分析和贡献率分析发现，甲醇的加入改变了原正庚烷低温氧化自由基池中OH·和HO_2·自由基的生成与消耗。温度为1000K以下时，甲醇实际上将高活性的OH·转化为不活跃的H_2O_2从而抑制OH·的增殖。当温度高于1000K时H_2O_2分解的能量壁垒被打破，甲醇对OH·的抑制作用消失，对自燃的抑制作用也随即消失，从数值上解释了在发动机和定容装置中获得的柴油引燃甲醇自燃的观察结果。在此研究基础上，将研究对象从甲醇扩展到其他高辛烷值燃料，依照这些高辛烷值燃料对正庚烷自燃抑制作用原理的不同将它们归类，总结并提出了高辛烷值燃料与高十六烷值燃料低温氧化的一般原理。
在柴油/甲醇高温氧化的研究中选取正庚烷作为理论当量比条件下柴油的参比燃料，选取正庚烷/甲苯作为富燃条件下柴油的参比燃料。采用实验和模拟的手段研究了低压层流预混火焰中甲醇的加入对柴油参比燃料燃烧的影响。结果表明甲醇的加入无论在理论当量比下还是在高当量比下对柴油参比燃料的降解都没有影响，但在富燃火焰中可观察到多环芳香烃（PAHs）受到明显的抑制。原因在于醇的加入一方面替代了一部分烃燃料，另外使参比燃料中的甲苯在中温区被提前消耗，二者结合造成进入高温PAHs生成区的甲苯及其消耗率降低。在火焰中聚合反应的放大效应下，醇的加入使得PAHs生成率的降幅更为明显。
在以上燃料氧化机理分析的基础上，根据柴油/甲醇二元燃料缸内燃烧的特点，创建了适用于缸内燃烧的甲醇/正庚烷骨架机理。该机理包含41步反应，30种物质。采用详细机理计算结果和基础燃烧实验对该机理在自燃、HCCI发动机缸内燃烧、层流预混火焰、甲醇火焰传播速率方面进行了验证。最后采用柴油/甲醇二元燃料缸内燃烧实验结果对该机理进行了耦合CFD计算的验证，结果表明该机理获得计算结果与试验结果具有很好的一致性。
Diesel/methanol dual fuel combustion is an economical, efficient and cleancombustion method, and it is helpful to solve the energy and environment problems.However the development of duel fuel combustion is hindered by the lack of the studyon chemical kinetics due to its complexity in duel fuel combustion. Modeling andexperimental research were carried out in present kinetics work to study the lowtemperature oxidation (auto ignition) and high temperature oxidation (combustion) ofthe diesel surrogate fuel/methanol blends. Based on the kinetics analysis, a skeletalmechanism used in dual fuel in-cylinder auto ignition and combustion was built andverified.
N-heptane was selected as the diesel surrogate fuel in diesel/methanol lowtemperature oxidation. The ignition properties of methanol/n-heptane dual fuel havebeen studied via kinetics simulation. The resu lts show that the ignition of n-heptane isobviously delayed by methanol addition. The production and consumption of OH· andHO_2· radical in the radical pool are changed which is observed in the reaction pathand rate contribution analysis. OH· with high activity is converted into H_2O_2with lowactivity by the help of methanol below1000K. When the temperature exceeds1000K, the energy barrier of H_2O_2decomposition is broken, and then the inhibition effectof methanol on OH· concentration and ignition disappears consequently. Thus theignition inhibition observed in the engine in-cylinder combustion and in the constantvessel can be explained. Further research is expended to other common used highoctane number fuels. These fuels are classified according to their differentmechanisms of ignition inhibition effect on n-heptane. A universal rule of thechemical mechanism between high octane number fuel and high cetane number fuel isfinally obtained.
N-heptane and n-heptane/toluene blends were selected as the diesel surrogatefuel in diesel/methanol high temperature oxidation under stoichiometric ratio and fuelrich conditions respectively. Low pressure premixed laminar flame were used in theexperimental and simulation works to seek the effect of methanol addition on dieselsurrogate combustion. The results show that methanol has little effect on thedegradation of hydrocarbon fuel under both stoichiometric ratio and fuel richconditions. However, in the fuel rich flames, the concentrations of polycyclic aromatic hydrocarbons (PAHs) decrease significantly after alcohol addition. The reason is: first,a part of hydrocarbon fuels is replaced by alcohol; second, toluene as the parent fuelof PAHs is consumed in intermediated temperature zone in advance by the help ofalcohol oxidation, and then toluene, which flows into PAHs formation zone with hightemperature, decreases. In addition, the polymerization reactions have anamplification effect which leads to the more significant decrease in the productionrates of PAHs than the decrease in the consumption rates of toluene.
A methanol/n-heptane skeletal mechanism which is used for in-cylindercombustion simulation was built based on the kinetics analysis above and theproperties of dual fuel in-cylinder combustion. The mechanism contains41reactionsand30kinds of species. It has been validated by comparing with the results ofdetailed mechanism simulation and fundamental experiments, including auto ignition,HCCI engine combustion, premixed flame and methanol flame speed. Finally thepressure and heat release rate of diesel/methanol duel fuel in-cylinder combustionwere adopted to validate the reliability of skeletal mechanism coupling with CFDsimulation. Excellent consistencies between the numerical results and theexperimental results were obtained.
引文
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