文献类型：期刊文献

英文题名：The impact of molecular configuration on the bond breaking rates of hydrocarbons: a computational study

作者：Wang, Jiang Li, Zhiling Zhang, Wenli

第一作者：王江

通信作者：Wang, J[1];Zhang, WL[2]

机构：[1]Guizhou Inst Technol, Coll Sci, Boshi Rd, Guian New Dist 550025, Guizhou, Peoples R China;[2]Guizhou Inst Technol, Sch Transportat Engn, Boshi Rd, Guian New Dist 550025, Guizhou, Peoples R China

第一机构：贵州理工学院理学院

通信机构：corresponding author), Guizhou Inst Technol, Coll Sci, Boshi Rd, Guian New Dist 550025, Guizhou, Peoples R China;corresponding author), Guizhou Inst Technol, Sch Transportat Engn, Boshi Rd, Guian New Dist 550025, Guizhou, Peoples R China.|贵州理工学院;贵州理工学院理学院;

年份：2024

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;EI(收录号：20243617002182);Scopus(收录号：2-s2.0-85203001101);WOS:【SCI-EXPANDED(收录号:WOS:001303446100001)】；

基金：This material is based upon work supported by Guizhou Provincial Science and Technology Projects (Grant No. Qian Ke He Ji Chu-ZK [2022] Yi Ban 183), and the High-Level Talent Startup Fund at Guizhou Institute of Technology (2023GCC054).

语种：英文

外文关键词：Gasoline refining - Molecular dynamics - Reaction rates

摘要：The dissociation of hydrocarbon bonds plays a pivotal role in their utilization, whether through fuel combustion or the thermo-cracking of large hydrocarbons in petroleum refinement. Previous studies have primarily focused on the effects of temperature, pressure, and chemical environment on hydrocarbon reactions. However, the influence of molecular configuration on bond breaking rates has not been thoroughly explored. In this study, we propose an approach to compute bond dissociation rates, and apply it to the reactive molecular dynamics simulation (ReaxFF) trajectories of three molecules: n-tridecane, n-pentane, and 1,3-propanediol. Our results reveal that the bond dissociation rate depends not only on the bond position in the chain, but also on the molecular configuration. Stretched configurations exhibit higher dissociation rates, particularly favoring the breaking of central bonds. Conversely, when the molecule is coiled, resulting in a reduced size, terminal bonds exhibit higher dissociation rates. This research contributes to a deeper understanding of molecular dissociation properties in the oxidation of hydrocarbons, and provides a way to explore the bond breaking properties of other molecules.