报告题目：燃烧化学：从分子到发动机 （Combustion Chemistry: From Molecule To Motor）
李阳博士，2010年本科毕业于江苏大学，2013年在日本静冈理工科大学获得硕士学位，2018年博士毕业于爱尔兰国立大学，师从化学反应动力学领域国际著名教授Henry Curran（西安交通大学长江学者讲座教授）；李阳博士现在King Abdullah University of Science & Technology，Clean Combustion Research Center (CCRC，沙特阿拉伯阿卜杜拉国王科技大学清洁燃烧中心)从事博士后研究工作。李阳博士的主要研究工作围绕大分子液体碳氢燃料详细化学反应动力学的构建，在快压机及激波管实验、分子动力学计算方面具有丰富的经验，已在J. Phys. Chem. A, Combust. Flame, Proc. Combust. Inst.等燃烧化学领域顶级期刊上发表学术论文30余篇，其中两篇为ESI高引用论文。
The primary objective of this presentation is to investigate the oxidation chemistry of unsaturated hydrocarbons. Butenes (1-, 2-, iso-butene) and 1,3-butadiene are the shortest olefins with structural isomers and are the simplest conjugated hydrocarbons and were thus selected as candidates to systematically elucidate their combustion chemistry using combined experimental, theoretical and kinetic modelling approaches. A comprehensive chemical kinetic mechanism (AramcoMech 2.0) to describe the combustion of 1- and 2-butene has been developed. It has been validated using the IDT data as measured above in addition to a large variety of literature data: IDTs, species profile data as a function of time and temperature measured in jet-stirred reactors (JSRs), premixed flames, and flow reactors, and laminar flame speed data.
Rate constants and thermodynamic properties for H？-atom addition to 1,3-butadiene and related reactions on the C？4H7 potential energy surface were calculated using two different series of quantum chemical methods and two different kinetic codes. The calculated results including zero-point energies, single-point energies, rate constants, barrier heights, and thermochemistry were systematically compared among the two quantum chemical methods. Moreover, a systematic investigation of H-atom abstraction by molecular oxygen of primary, secondary and tertiary hydrogen atoms from a series of allylic radicals was carried out using four different quantum chemical methods and two different kinetic codes.
Finally, the autoignition characteristics of two gasoline and diesel fuel blends (volume ratio: 75:25 and 50:50) were studied experimentally over a wide range of temperatures, equivalence ratios, and pressures using both a high-pressure shock tube (HPST) and a rapid compression machine (RCM). The reactivity of these two gasoline and diesel fuel blends were systematically compared with the other pure gasoline fuel samples. Additionally, three surrogates (Primary Reference Fuel (PRF), Toluene PRF (TPRF) and a multi-component surrogate) were carefully formulated for each fuel blend by matching various fuel characteristics (RON, MON, Octane Sensitivity and AKI) with two gasoline surrogate models from LLNL and KAUST being employed to simulate the experimental data.