文献类型：期刊文献

英文题名：Multiscale Combustion Kinetics of n-Tetradecane: Integrating Reactive Dynamics with Kinetic Modeling

作者：Guo, Junjiang Tang, Shiyun Wei, Deju Wang, Jingbo Liu, Lang Ge, Wujie

第一作者：郭俊江

通信作者：Guo, JJ[1];Ge, WJ[2]|[14440b94a9fd86414f01e]葛武杰;[1444008870e2dac640606]葛武杰;

机构：[1]Guizhou Inst Technol, Sch Chem Engn, Guiyang 550025, Peoples R China;[2]Sichuan Univ, Sch Chem Engn, Chengdu 610065, Peoples R China;[3]Guangxi Minzu Univ, Sch Mat & Environm, Nanning 530006, Peoples R China;[4]Shanxi Inst Technol, Dept Mat Sci & Engn, Yangquan 045000, Peoples R China

第一机构：贵州理工学院化学工程学院

通信机构：corresponding author), Guizhou Inst Technol, Sch Chem Engn, Guiyang 550025, Peoples R China;corresponding author), Shanxi Inst Technol, Dept Mat Sci & Engn, Yangquan 045000, Peoples R China.|贵州理工学院化学工程学院;贵州理工学院;

年份：2025

卷号：129

期号：24

起止页码：5359-5372

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY A

收录：;EI(收录号：20252418606116);Scopus(收录号：2-s2.0-105007943941);WOS:【SCI-EXPANDED(收录号:WOS:001505613300001)】；

基金：This work is supported by the National Natural Science Foundation of China (No. 52164033), the Science and Technology Program of Guizhou Province (No. Qiankehejichu-ZK[2023]Yiban 129), the High-Level Talent Research Start-Up Project in Guizhou Institute of Technology (No. XJGC20190903), and the GIT Academic Seedling Training and Innovation Exploration Project (No. GZLGXM-19).

语种：英文

外文关键词：Crystallization kinetics - Ignition - Kinetic parameters - Reaction intermediates

摘要：Uncovering the inherent nature of fuel combustion depends on a detailed and accurate combustion reaction mechanism. This research examines the combustion characteristics of n-tetradecane, which is a crucial component of transportation fuels. Employing advanced quantum chemical techniques, potential energy surfaces and computed rate constants for H atom abstraction by H/O(3P)/OH/HO2/CH3 radicals at the DLPNO-CCSD(T)/CBS(T-Q)//M06-2X/def2-TZVP level were outlined. The high-pressure limit rate constants, determined across the temperature range of 500-2000 K, unveiled intricate details in secondary carbon atom reactions, highlighting the critical influence of torsional anharmonicity on reaction kinetics. The study further highlighted the necessity of considering both entropy and enthalpy for precisely predicting the thermochemical properties. By integration of our insights with the ReaxGen program, a comprehensive kinetic model for n-tetradecane combustion was developed. This model not only predicts ignition delay times under a wide variety of conditions but also effectively captures negative temperature coefficient behavior. It outperforms existing models in predicting key species concentrations during combustion, providing valuable insights into intermediate species formation. Systematic sensitivity analysis and flux analyses revealed that H atom abstraction reactions mediated by H/O(3P)/OH/HO2 critically control the reaction kinetics. This model is a fundamental building block for demystifying the combustion dynamics of alternative fuels and promoting the evolution of more efficient and environmentally friendly combustion technologies.