Zhang Teng, Xia Wenbo, Fan Wei, Chen Lang, Chen Jun
Beijing Institute of Technology, Beijing 100081, China.
AECC Shenyang Engine Research Institute, Shenyang 110015, China.
Phys Chem Chem Phys. 2023 Dec 6;25(47):32471-32481. doi: 10.1039/d3cp04542k.
The -decane/air (CH/air) combustion reaction kinetics has attracted much research attention because of its potential application in the aerospace field. In this work, CH oxidation in O under high temperature and pressure is simulated based on the first-principles molecular dynamics method for the first time. Our results show that C-C bond breaking and H-abstraction are the two main initial reactions in the oxidation process of CH. However, there exists an obvious difference under high and atmospheric pressures. Under high pressure, C-C bond dissociation reactions of hydrocarbon molecules are the main reaction types, while H-abstraction reactions are the main reaction types under atmospheric pressure. The radicals (HO, OH, O, ) play key roles in promoting the oxidation of hydrocarbon molecules. A detailed chemical kinetic model (76 species and 435 elementary reactions), the FP-CH model, of CH/air mixture combustion is constructed and verified. The predicted values of FP-CH model on the ignition delay time, laminar flame speed and species concentration of jet stirred reactor (JSR) species concentration are in good agreement with the experimental data.
癸烷/空气（C₁₀H₂₂/空气）燃烧反应动力学因其在航空航天领域的潜在应用而备受研究关注。在这项工作中，首次基于第一性原理分子动力学方法模拟了高温高压下氧气中C₁₀H₂₂的氧化过程。我们的结果表明，C-C键断裂和氢提取是C₁₀H₂₂氧化过程中的两个主要初始反应。然而，在高压和常压下存在明显差异。在高压下，烃分子的C-C键解离反应是主要反应类型，而在常压下氢提取反应是主要反应类型。自由基（HO、OH、O等）在促进烃分子氧化中起关键作用。构建并验证了一个详细的C₁₀H₂₂/空气混合物燃烧化学动力学模型（76种物质和435个基元反应），即FP-C₁₀H₂₂模型。FP-C₁₀H₂₂模型对点火延迟时间、层流火焰速度和射流搅拌反应器（JSR）物种浓度的预测值与实验数据吻合良好。
