C4系列烷烃和烯烃的热解实验及动力学模型研究
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摘要
论文采用真空紫外光电离质谱实验技术和动力学模拟相结合的方法,对C4系列的烯烃和烷烃燃料(正丁烯、异丁烯、反2-丁烯、正丁烷和异丁烷)的高温低压热解过程进行了详细的研究。
第一章介绍了C4烯烃和烷烃燃烧特性研究的背景、现状、目标和意义。首先,简要阐明了以化石燃料为主的国际能源体系带来的危害和危机,指出开展化石燃料机理研究的必要性和紧迫性。叙述了新能源尤其是生物质能源正在得到日益广泛的关注和开发利用,指出C4烯烃和烷烃机理对于深入理解和开发生物质能源的意义。然后介绍了国际上目前为止C4烯烃和烷烃燃烧特性研究的历史、现状和不足,据此指出了本文研究的目标和重要意义。
第二章简要描述了实验装置、实验方法和动力学模拟理论。实验方面,介绍了热解诊断方法及优劣比较、同步辐射光源的优势和光束线选择、热解实验装置整体概况、温度校正、实验流程、实验模式和数据处理。其中重点介绍了流动管反应器内部温度变化曲线的测量和结果,以及对飞行时间质谱的改造和优化结果。动力学模拟方面,介绍了CHEMKIN模拟时参数的输入和计算,重点介绍了最新发展的模拟和分析方法。
在第三章中,首先,介绍了正丁烯热解的实验条件和实验结果,即采用两种实验模式：一、通过固定热解温度,扫描光电离效率谱(PIE)鉴别了热解产物,包括质量数从2到78的物种,包括氢气(H2)、甲基(CH3)、甲烷(CH4)、乙炔(C2H2)、乙烯基(C2H3)、乙烯(C2H4)、乙基(C2H5)、乙烷(C2H6)、炔丙基(C3H3)、丙炔(pC3H4)、丙二烯(aC3H4)、烯丙基(aC3H5)、丙烯(C3H6)、丁二炔(C4H2)、乙烯基乙炔(C4H4)、1,3丁二烯(1,3-C4H6)、2-丁烯(2-C4H8)、正丁烯(1-C4H8)、1,3环戊二烯(1,3-C5H6)和苯(C6H6)等约二十个物种。二、通过固定光子能量,改变热解温度,得到了不同温度下的光电离质谱,计算得到了热解产物浓度随温度变化的曲线。然后,根据实验结果,研究了正丁烯热解的反应机理,发展了一个详细的动力学模型,据此结合反应速率分析和灵敏性分析,研究了正丁烯的分解路径和大分子产物的生长过程,得到了详细的反应路径图。
第四章采用与第三章类似的思路,采用两种实验模式,得到了反2-丁烯热解的实验结果,研究了对应的反应机理,发展了与正丁烯热解兼容的动力学模型,据此,分析了反2-丁烯热解反应的规律,同时,针对实验和模型结果比较了其与正丁烯热解的异同之处。
在第五章中,应用两种实验模式,得到了异丁烯热解的实验结果,研究了异丁烯热解的反应机理,发展了与两个直链丁烯热解兼容的动力学模型,详细分析了异丁烯热解反应的规律,同时,比较了其与直链丁烯热解的异同。
第六章采用与丁烯同分异构体热解类似的方法,得到了正丁烷热解实验的结果,分析了正丁烷热解的反应机理,发展兼容三个丁烯同分异构体的动力学模型.据此详细分析了正丁烷热解反应的规律,重点比较了正丁烷和三个丁烯热解的异同点。
在第七章中,根据两种实验模式,得到了异丁烷热解的实验结果,仔细分析了异丁烷热解过程的反应机理,发展了可以兼容三个丁烯同分异构体和两个丁烷同分异构体的动力学模型,据此详细分析了异丁烷热解反应的规律,重点比较了其与以上四种燃料热解的异同之处。
Experimental (SVUV-PIMS) and kinetic studies have been carried out on the pyrolysis of C4alkenes and alkanes fuels (1-butene,2-butene, iso-butene, n-butane and iso-butane) at high temperature and low pressure in this dissertation.
In the first chapter, we introduced the research background, history, aim and significance about the combustion characteristic of C4alkenes and alkanes. Firstly, we stated the necessity and importance of the study for the combustion characteristic of C4alkenes and alkanes, because of the impact and pollutants from fossil fuels combustion. Meanwhile, the importance and the role of the combustion characteristic of C4alkenes and alkanes for utilization of biomass fuels such as alcohols and furan are illustrated. Then, the history and disadvantage of the study about the combustion characteristic of C4alkenes and alkanes are summarized. Finally, the aim and significance of this dissertation are presented..
In Chapter2, the experimental setup, experimental methods and calculation method of pyrolysis are introduced. Experimentally, the diagnostic methods, superiority of synchrotron radiation vacuum ultraviolet photoionization, experiment setup of pyrolysis, temperature correction, experimental modes and data processing are summarized. This chapter focus on the measurement and result of the temperature profiles along the centerline of the flow tube as well as the optimization of the time-of-flight mass spectrometer. For the kinetic model, the input parameters for CHEMKIN PRO calculation are illustrated, especially with focusing on the plug flow reactor code.
In Chapter3, firstly, the experiment condition and results are illustrated. Two experimental mode are carried out:(1) The mass spectra are recorded at a fixed pyrolysis temperature for various photon energies to yield photoionization efficiency (PIE) spectra. The ionization energies (IEs) obtained with near-threshold PIE measurements are useful for species identification. In this study, about twenty species are measured and identified from1-butene pyrolysis, such as H2, CH3, CH4, C2H2, C2H3, C2H4, C2H5, C2H6, C3H3, pC3H4, aC3H4, aC3H5, C3H6, C4H2, C4H4,1,3-C4H6,2-C4H8,1-C4H8,1,3-C5H6and C6H6.(2) The mass spectra are recorded at fixed photon energies for various pyrolysis temperatures to yield mole fraction profiles of pyrolysis species versus temperatures. Secondly, a detailed kinetic model is developed to simulate the pyrolysis processes. Satisfactory agreement is achieved between the experimental and predicted mole fraction profiles of pyrolysis species. Rates of production analysis (ROP) and sensitivity analysis (SEN) indicates the decomposition reaction sequences in detail.
In Chapter4,2-butene pyrolysis is studied by the two experimental modes as mentioned above. A compatible kinetic model with the1-butene pyrolysis is developed to simulate the2-butene pyrolysis processes. The detail pyrolysis process are analyzed and presented according to the ROP analysis and SEN analysis. Meanwhile, the similarities and differences between1-butene and2-butene pyrolysis are compared.
In Chapter5, the pyrolysis of i-butene is studied with the same method. To simulate i-butene pyrolysis processes, a compatible kinetic model with the two linear butenes (1-butene and2-butene) pyrolysis is developed. The pyrolysis result is studied and stated by the ROP and SEN analysis. At the same time, the three butene isomers pyrolysis are compared and summarized.
n-Butane pyrolysis is carried out by the two experimental modes as that in the three isomeric butene pyrolysis in Chapter6. The kinetic model is developed for further simulating the pyrolysis of n-butane. The details of the n-butane pyrolysis are illustrated by the ROP and SEN analysis. Meantime, the comparison among n-butane and the three butene isomers are presented.
In the last chapter, the pyrolysis of i-butane is investigated. A detailed kinetic model consisting of76species and254elementary reactions was developed to simulate the pyrolysis processes, which can explain the five fuels (1-butene,2-butene, iso-butene, n-butane and iso-butane) at the same time. The mole fraction profiles of pyrolysis species predicted by the model are in good agreement with the experimental measurements. ROP and SEN analysis depict the whole picture of the i-butane pyrolysis. This chapter focus on the comparison of the five fuels.
第一章介绍了C4烯烃和烷烃燃烧特性研究的背景、现状、目标和意义。首先,简要阐明了以化石燃料为主的国际能源体系带来的危害和危机,指出开展化石燃料机理研究的必要性和紧迫性。叙述了新能源尤其是生物质能源正在得到日益广泛的关注和开发利用,指出C4烯烃和烷烃机理对于深入理解和开发生物质能源的意义。然后介绍了国际上目前为止C4烯烃和烷烃燃烧特性研究的历史、现状和不足,据此指出了本文研究的目标和重要意义。
第二章简要描述了实验装置、实验方法和动力学模拟理论。实验方面,介绍了热解诊断方法及优劣比较、同步辐射光源的优势和光束线选择、热解实验装置整体概况、温度校正、实验流程、实验模式和数据处理。其中重点介绍了流动管反应器内部温度变化曲线的测量和结果,以及对飞行时间质谱的改造和优化结果。动力学模拟方面,介绍了CHEMKIN模拟时参数的输入和计算,重点介绍了最新发展的模拟和分析方法。
在第三章中,首先,介绍了正丁烯热解的实验条件和实验结果,即采用两种实验模式：一、通过固定热解温度,扫描光电离效率谱(PIE)鉴别了热解产物,包括质量数从2到78的物种,包括氢气(H2)、甲基(CH3)、甲烷(CH4)、乙炔(C2H2)、乙烯基(C2H3)、乙烯(C2H4)、乙基(C2H5)、乙烷(C2H6)、炔丙基(C3H3)、丙炔(pC3H4)、丙二烯(aC3H4)、烯丙基(aC3H5)、丙烯(C3H6)、丁二炔(C4H2)、乙烯基乙炔(C4H4)、1,3丁二烯(1,3-C4H6)、2-丁烯(2-C4H8)、正丁烯(1-C4H8)、1,3环戊二烯(1,3-C5H6)和苯(C6H6)等约二十个物种。二、通过固定光子能量,改变热解温度,得到了不同温度下的光电离质谱,计算得到了热解产物浓度随温度变化的曲线。然后,根据实验结果,研究了正丁烯热解的反应机理,发展了一个详细的动力学模型,据此结合反应速率分析和灵敏性分析,研究了正丁烯的分解路径和大分子产物的生长过程,得到了详细的反应路径图。
第四章采用与第三章类似的思路,采用两种实验模式,得到了反2-丁烯热解的实验结果,研究了对应的反应机理,发展了与正丁烯热解兼容的动力学模型,据此,分析了反2-丁烯热解反应的规律,同时,针对实验和模型结果比较了其与正丁烯热解的异同之处。
在第五章中,应用两种实验模式,得到了异丁烯热解的实验结果,研究了异丁烯热解的反应机理,发展了与两个直链丁烯热解兼容的动力学模型,详细分析了异丁烯热解反应的规律,同时,比较了其与直链丁烯热解的异同。
第六章采用与丁烯同分异构体热解类似的方法,得到了正丁烷热解实验的结果,分析了正丁烷热解的反应机理,发展兼容三个丁烯同分异构体的动力学模型.据此详细分析了正丁烷热解反应的规律,重点比较了正丁烷和三个丁烯热解的异同点。
在第七章中,根据两种实验模式,得到了异丁烷热解的实验结果,仔细分析了异丁烷热解过程的反应机理,发展了可以兼容三个丁烯同分异构体和两个丁烷同分异构体的动力学模型,据此详细分析了异丁烷热解反应的规律,重点比较了其与以上四种燃料热解的异同之处。
Experimental (SVUV-PIMS) and kinetic studies have been carried out on the pyrolysis of C4alkenes and alkanes fuels (1-butene,2-butene, iso-butene, n-butane and iso-butane) at high temperature and low pressure in this dissertation.
In the first chapter, we introduced the research background, history, aim and significance about the combustion characteristic of C4alkenes and alkanes. Firstly, we stated the necessity and importance of the study for the combustion characteristic of C4alkenes and alkanes, because of the impact and pollutants from fossil fuels combustion. Meanwhile, the importance and the role of the combustion characteristic of C4alkenes and alkanes for utilization of biomass fuels such as alcohols and furan are illustrated. Then, the history and disadvantage of the study about the combustion characteristic of C4alkenes and alkanes are summarized. Finally, the aim and significance of this dissertation are presented..
In Chapter2, the experimental setup, experimental methods and calculation method of pyrolysis are introduced. Experimentally, the diagnostic methods, superiority of synchrotron radiation vacuum ultraviolet photoionization, experiment setup of pyrolysis, temperature correction, experimental modes and data processing are summarized. This chapter focus on the measurement and result of the temperature profiles along the centerline of the flow tube as well as the optimization of the time-of-flight mass spectrometer. For the kinetic model, the input parameters for CHEMKIN PRO calculation are illustrated, especially with focusing on the plug flow reactor code.
In Chapter3, firstly, the experiment condition and results are illustrated. Two experimental mode are carried out:(1) The mass spectra are recorded at a fixed pyrolysis temperature for various photon energies to yield photoionization efficiency (PIE) spectra. The ionization energies (IEs) obtained with near-threshold PIE measurements are useful for species identification. In this study, about twenty species are measured and identified from1-butene pyrolysis, such as H2, CH3, CH4, C2H2, C2H3, C2H4, C2H5, C2H6, C3H3, pC3H4, aC3H4, aC3H5, C3H6, C4H2, C4H4,1,3-C4H6,2-C4H8,1-C4H8,1,3-C5H6and C6H6.(2) The mass spectra are recorded at fixed photon energies for various pyrolysis temperatures to yield mole fraction profiles of pyrolysis species versus temperatures. Secondly, a detailed kinetic model is developed to simulate the pyrolysis processes. Satisfactory agreement is achieved between the experimental and predicted mole fraction profiles of pyrolysis species. Rates of production analysis (ROP) and sensitivity analysis (SEN) indicates the decomposition reaction sequences in detail.
In Chapter4,2-butene pyrolysis is studied by the two experimental modes as mentioned above. A compatible kinetic model with the1-butene pyrolysis is developed to simulate the2-butene pyrolysis processes. The detail pyrolysis process are analyzed and presented according to the ROP analysis and SEN analysis. Meanwhile, the similarities and differences between1-butene and2-butene pyrolysis are compared.
In Chapter5, the pyrolysis of i-butene is studied with the same method. To simulate i-butene pyrolysis processes, a compatible kinetic model with the two linear butenes (1-butene and2-butene) pyrolysis is developed. The pyrolysis result is studied and stated by the ROP and SEN analysis. At the same time, the three butene isomers pyrolysis are compared and summarized.
n-Butane pyrolysis is carried out by the two experimental modes as that in the three isomeric butene pyrolysis in Chapter6. The kinetic model is developed for further simulating the pyrolysis of n-butane. The details of the n-butane pyrolysis are illustrated by the ROP and SEN analysis. Meantime, the comparison among n-butane and the three butene isomers are presented.
In the last chapter, the pyrolysis of i-butane is investigated. A detailed kinetic model consisting of76species and254elementary reactions was developed to simulate the pyrolysis processes, which can explain the five fuels (1-butene,2-butene, iso-butene, n-butane and iso-butane) at the same time. The mole fraction profiles of pyrolysis species predicted by the model are in good agreement with the experimental measurements. ROP and SEN analysis depict the whole picture of the i-butane pyrolysis. This chapter focus on the comparison of the five fuels.
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