正丙苯及异构体的层流预混火焰研究

n-Propylbenzene and its isomers are representative components of transportation and jet surrogate fuels. To perform investigation of laminar premixed flames of these compounds is crucial to better understand the combustion kinetics of jet surrogate fuels. Scarce works have been reported concerning the detailed flame structures of these compounds, including the measurements of combustion intermediates especially the radicals. Moreover, there exist significant discrepancies among the simulated results by the available models and the limited experimental results. This project aims at investigating the laminar premixed flames of n/i-propylbenzene, 1,3,5-trimethylbenzene and 1,2,4-trimethylbenzene. By using molecular-beam mass spectrometry and gas chromatography, the stable products and unstable intermediates will be identified and quantified. The corresponding kinetic models could be established with the help of quantum chemistry calculation. The combustion processes will be simulated. By comparing the experimental and predicated results of reactants, stable products and unstable intermediates, the combustion mechanisms can be improved in a recycling way. These optimized mechanisms will be validated with the literature-reported results. The reaction routes of these fuels will be analyzed. The formation pathways of soot and multi-scale characteristic of fuel structure - equivalence ratio - temperature - pressure could be then revealed. By investigating the combustion of the mixture of these fuels with the major component in jet surrogate fuel, n-decane, this study will provide a comprehensive series of data and supply as theoretical guide to reveal the combustion kinetics of jet surrogate fuels and to understand the real application of long chain alkyl aromatic compounds.

正丙苯及异构体是运输燃料和航空替代燃料的主要代表组分。研究正丙苯类化合物的层流预混火焰是理解航空替代燃料燃烧动力学的关键问题。对于这类化合物的详细火焰结构，包括燃烧中间体特别是自由基的测量鲜有报道，而且已有的模型不能很好地模拟实验结果。本项目拟研究正/异丙苯和均/偏三甲苯的层流预混燃烧。通过分子束质谱和气相色谱对燃烧中间体进行结构鉴定和定量分析；结合量子化学计算建立相应的动力学模型，并对这些燃料的燃烧进行数值模拟；通过实验所测反应物、稳定产物以及中间体的定量结果和模拟结果进行比较，进一步完善丙苯类燃料的燃烧机理。将优化后的机理对前人文献报道的实验结果进行模拟，分析丙苯类燃料的反应通道；揭示这类燃料的炭烟形成路径和燃料结构-燃烧当量-温度-压力的多维特性。通过与航空替代燃料中的主要组分正癸烷混合燃烧研究，为揭示替代燃料的燃烧动力学和理解长支链烷基苯类化合物的实际应用提供实验数据和理论指导。

正丙苯及异构体是运输燃料和航空替代燃料的主要代表组分。研究正丙苯类化合物的层流预混火焰是理解航空替代燃料燃烧动力学的关键问题。对于这类化合物的详细火焰结构，包括燃烧中间体特别是自由基的测量鲜有报道，而且已有的模型不能很好地模拟实验结果。本项目研究了正/异丙苯和均/偏三甲苯的层流预混燃烧。通过分子束质谱和气相色谱对燃烧中间体进行结构鉴定和定量分析；结合量子化学计算建立相应的动力学模型，并对这些燃料的燃烧进行数值模拟；通过实验所测反应物、稳定产物以及中间体的定量结果和模拟结果进行比较，进一步完善丙苯类燃料的燃烧机理。将优化后的机理对前人文献报道的实验结果进行模拟，分析丙苯类燃料的反应通道；揭示这类燃料的炭烟形成路径和燃料结构-燃烧当量-温度-压力的多维特性。通过与航空替代燃料中的主要组分正癸烷混合燃烧研究，为揭示替代燃料的燃烧动力学和理解长支链烷基苯类化合物的实际应用提供实验数据和理论指导。