基础燃料（PRF）及汽油表征燃料（TRF）化学反应动力学骨架模型的研究
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摘要
由于实用燃料成分的多样性和化学反应动力学的复杂性,直接将详细机理耦合到流体力学中超过了当前计算机的能力。所以一方面需要选取几种简单的代表性成分,重现实用燃料的物理和化学特性,另一方面需要在保持性能的前提下,对详细机理进行简化。为了解决保持机理性能和缩小机理规模之间的矛盾,本文根据当前汽油表征燃料化学反应动力学的研究现状,提出了一种实用的构建多成分混合燃料化学反应动力学骨架模型的“半解耦”思想,并根据该思想构建了汽油表征燃料化学反应动力学骨架模型,通过了包括HCCI发动机的多种反应器和不同工况的实验验证。本文主要完成了以下工作。
1、比较系统地总结和分析了当前适用于发动机的基础燃料(PRF)和甲苯参比燃料(TRF)化学反应动力学机理的研究现状,简单地归纳了现有的详细机理简化方法,并指出了当前所存在的问题。
2、全面地对比和分析了现有基础燃料化学动力学骨架模型的不足,同时考虑现有详细机理简化方法的局限性,从理论上提出了“半解耦”思想,根据这种思想给出了一种实用的构建多成分混合燃料化学反应动力学骨架模型的方法。应用“半解耦”思想,以构建异辛烷化学动力学骨架模型为例,对比和分析了三种不同的“内核”机理,揭示了其共性问题,并确定选用C0～C1的详细和普适机理作为“内核”
3、将“半解耦”思想和方法应用于最基础的汽油表征燃料——异辛烷,构建了新的异辛烷化学动力学骨架模型,并通过了激波管、射流搅拌反应器、流动反应器、层流火焰速度和3D-CFD发动机的验证。
4、在成功构建异辛烷化学反应动力学骨架模型的基础上,将“半解耦”思想和方法应用到正庚烷和基础燃料上作为进一步拓展,构建了二者的化学动力学骨架模型,并通过了激波管、射流搅拌反应器、流动反应器、层流火焰速度和3D-CFD发动机的验证。
5、在基础燃料的基础上,通过“半解耦”思想和方法构建了甲苯和甲苯参比燃料的化学反应动力学骨架模型,并通过了激波管、射流搅拌反应器、流动反应器和层流火焰速度的验证。
6、选取两种不同配比的甲苯参比燃料作为汽油表征燃料,并应用新构建的甲苯参比燃料化学反应动力学骨架模型,通过激波管、层流火焰速度和3D-CFD发动机模拟了实际汽油的着火和燃烧特性。计算结果与实验数据达到了满意的吻合。
Due to the diversity of components of real fuels and the complexity of chemical kinetics, the computer resources demanded by the combination of computational fluid dynamics (CFD) and detailed chemical kinetics exceeds the currently available computational abilities. Therefore, it is necessary to model a fuel's physical and chemical properties by choosing some represented components and reduce a detailed mechanism while maintain its good performance. In order to solve the contradiction between maintaining the ability and reducing the size of the mechianism, a practical methodology of developing a skeletal chemical kinetic model for surrogate fuels with multi-components is proposed by exploring a new approach, called as'semi-decoupling'. Based on the methodology, a new skeletal chemical kinetic model for gasoline surrogate fuels is developed and validated against various reactors, including HCCI engines, and operation conditions. Research work completed in this thesis is as the following.
1. Recent advancement and achievements in the chemical kinetic models for primary reference fuel (PRF) and toluene reference fuel (TRF) is reviewed systematically and the methodology of reducing detailed mechanism is summarized. Problems in the current studies are identified and discussed.
2. The weaknesses of existing skeletal chemical kinetic models are compared and analyzed. Considering the limitation of existing methodology of reducing detailed mechanisms, the theoretical background and basic idea of the 'semi-decoupling' methodology is presented. Based on the methodology, a practical technique of developing a skeletal chemical kinetic model for surrogate fuels with multi-components is proposed and applied to the construction of a skeletal model of iso-octane. Three different 'core' mechanisms are compared and analyzed to reveal their common characteristic. Consequently, the detailed and comprehensive mechianism of 'CO～C1' is chosen as the 'core'.
3. A new skeletal chemical kinetic model of iso-octane is developed by using the 'semi-decoupling' methodology in view of the fact that iso-octane is the simplest gasoline surrogate. The model is validated against shock tube, jet-stirred reactor, flow reactor, laminar flame speed and3D-CFD engine.
4. Based on the achievement of developing the iso-octane skeletal model, new skeletal chemical kinetic models of n-heptane and PRF are developed by using the'semi-decoupling' methodology as an extention of the iso-octane model. The models are validated against measurement data from ST, JSR, FR, LFS and3D-CFD engine.
5. Base on the skeletal model of PRF, new skeletal chemical kinetic models of toluene and TRF are developed by using the 'semi-decoupling' methodology. The model is validated against ST, JSR, FR and LFS.
6. The new model is applied to two kinds of gasoline surrogate fuels with different components based on TRF and validated against the real gasoline fuels on auto-ignition and combustion characteristic in ST, LFS and3D-CFD engine. Good agreement between predictions and experiments are obtained.
1、比较系统地总结和分析了当前适用于发动机的基础燃料(PRF)和甲苯参比燃料(TRF)化学反应动力学机理的研究现状,简单地归纳了现有的详细机理简化方法,并指出了当前所存在的问题。
2、全面地对比和分析了现有基础燃料化学动力学骨架模型的不足,同时考虑现有详细机理简化方法的局限性,从理论上提出了“半解耦”思想,根据这种思想给出了一种实用的构建多成分混合燃料化学反应动力学骨架模型的方法。应用“半解耦”思想,以构建异辛烷化学动力学骨架模型为例,对比和分析了三种不同的“内核”机理,揭示了其共性问题,并确定选用C0～C1的详细和普适机理作为“内核”
3、将“半解耦”思想和方法应用于最基础的汽油表征燃料——异辛烷,构建了新的异辛烷化学动力学骨架模型,并通过了激波管、射流搅拌反应器、流动反应器、层流火焰速度和3D-CFD发动机的验证。
4、在成功构建异辛烷化学反应动力学骨架模型的基础上,将“半解耦”思想和方法应用到正庚烷和基础燃料上作为进一步拓展,构建了二者的化学动力学骨架模型,并通过了激波管、射流搅拌反应器、流动反应器、层流火焰速度和3D-CFD发动机的验证。
5、在基础燃料的基础上,通过“半解耦”思想和方法构建了甲苯和甲苯参比燃料的化学反应动力学骨架模型,并通过了激波管、射流搅拌反应器、流动反应器和层流火焰速度的验证。
6、选取两种不同配比的甲苯参比燃料作为汽油表征燃料,并应用新构建的甲苯参比燃料化学反应动力学骨架模型,通过激波管、层流火焰速度和3D-CFD发动机模拟了实际汽油的着火和燃烧特性。计算结果与实验数据达到了满意的吻合。
Due to the diversity of components of real fuels and the complexity of chemical kinetics, the computer resources demanded by the combination of computational fluid dynamics (CFD) and detailed chemical kinetics exceeds the currently available computational abilities. Therefore, it is necessary to model a fuel's physical and chemical properties by choosing some represented components and reduce a detailed mechanism while maintain its good performance. In order to solve the contradiction between maintaining the ability and reducing the size of the mechianism, a practical methodology of developing a skeletal chemical kinetic model for surrogate fuels with multi-components is proposed by exploring a new approach, called as'semi-decoupling'. Based on the methodology, a new skeletal chemical kinetic model for gasoline surrogate fuels is developed and validated against various reactors, including HCCI engines, and operation conditions. Research work completed in this thesis is as the following.
1. Recent advancement and achievements in the chemical kinetic models for primary reference fuel (PRF) and toluene reference fuel (TRF) is reviewed systematically and the methodology of reducing detailed mechanism is summarized. Problems in the current studies are identified and discussed.
2. The weaknesses of existing skeletal chemical kinetic models are compared and analyzed. Considering the limitation of existing methodology of reducing detailed mechanisms, the theoretical background and basic idea of the 'semi-decoupling' methodology is presented. Based on the methodology, a practical technique of developing a skeletal chemical kinetic model for surrogate fuels with multi-components is proposed and applied to the construction of a skeletal model of iso-octane. Three different 'core' mechanisms are compared and analyzed to reveal their common characteristic. Consequently, the detailed and comprehensive mechianism of 'CO～C1' is chosen as the 'core'.
3. A new skeletal chemical kinetic model of iso-octane is developed by using the 'semi-decoupling' methodology in view of the fact that iso-octane is the simplest gasoline surrogate. The model is validated against shock tube, jet-stirred reactor, flow reactor, laminar flame speed and3D-CFD engine.
4. Based on the achievement of developing the iso-octane skeletal model, new skeletal chemical kinetic models of n-heptane and PRF are developed by using the'semi-decoupling' methodology as an extention of the iso-octane model. The models are validated against measurement data from ST, JSR, FR, LFS and3D-CFD engine.
5. Base on the skeletal model of PRF, new skeletal chemical kinetic models of toluene and TRF are developed by using the 'semi-decoupling' methodology. The model is validated against ST, JSR, FR and LFS.
6. The new model is applied to two kinds of gasoline surrogate fuels with different components based on TRF and validated against the real gasoline fuels on auto-ignition and combustion characteristic in ST, LFS and3D-CFD engine. Good agreement between predictions and experiments are obtained.
引文
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