Quantum Chemistry and Chemical Kinetics for
Hydrogen Abstraction Reactions of Large
Straight-Chain Alkanes in Aviation Kerosene
报告人: Peng Zhang
Department of Mechanical Engineering
The Hong Kong Polytechnic University
时间：2016年8月10日(周三) 9:00
地点：中国科学院力学研究所1号楼312会议室
报告摘要：
Hydrogen abstraction reactions play an important role as chain propagation reactions in the oxidation of straight-chain alkanes in aviation kerosene. Their high-level quantum chemistry and chemical kinetics are the focus of this talk.
The geometric structures and vibrational frequencies for the stationary points on the potential energy surfaces of concerned reactions were conducted by using the density functional theory (DFT) employing the B3LYP/6-311++G(d,p) method. The high-level stationary point energies were obtained from three different methods, such as [QCISD(T)/CBS]1, [QCISD(T)/CBS]2 and the recently proposed ONIOM[QCISD(T)/CBS:DFT]. For all the tested straight-chain alkanes from methane to nonane, the errors for energy barriers and heat of reactions are within the experimental chemical accuracy of 0.1 kcal/mol.
The rate coefficients for the hydrogen abstraction reactions were calculated based on the transition state theory and by using two methods to deal with the low-frequency torsional modes: the 1-D hindered rotor method and the Truhlar's multi-structure method. The rate coefficients obtained by using the multi-structure method show good agreement with those by the 1-D hindered rotor method at low temperatures, while the formers are slightly higher than the latters at high temperatures.
Auxiliary topics on the establishment, validation and application of combustion reaction mechanisms will be discussed where appropriate.
报告人简介：
Dr. Peng Zhang received his BSc in Mechanical Engineering from University of Science and Technology of China in 2000, and a MSc in Aerospace Engineering from Institute of Mechanics, Chinese Academy of Sciences in 2003. He then obtained his PhD in Mechanical and Aerospace Engineering from Princeton University in 2010.
Before he joined the Department of Mechanical Engineering at The Hong Kong Polytechnic University as Assistant Professor in July 2012, Dr Zhang had been working as a Combustion Energy Research Fellow and a Postdoctoral Research Associate at Princeton University since 2010. He also served as a research staff at Institute of Mechanics, Chinese Academy of Sciences from 2003 to 2004.
Currently, Dr. Zhang’s main areas of research interests are theoretical and numerical combustion, chemical kinetics in combustion, gas-turbine and supersonic combustion, droplet dynamics and rarefied gas dynamics. In the past five years, he has published more than 20 papers on top journals in combustion, fluid mechanics, physical chemistry and heat and mass transfer. He served as reviewer for more than 10 top journals and overseas funding agencies.
