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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Shock Tube/Laser Absorption and Kinetic Modeling Study of Triethyl Phosphate Combustion
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Shock Tube/Laser Absorption and Kinetic Modeling Study of Triethyl Phosphate Combustion

机译：磷酸三乙酯燃烧的冲击管/激光吸收和动力学建模研究

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Pyrolysis and oxidation of triethyl phosphate (TEP) were performed in the reflected shock region at temperatures of 1462–1673 K and 1213–1508 K, respectively, and at pressures near 1.3 atm. CO concentration time histories during the experiments were measured using laser absorption spectroscopy at 4580.4 nm. Experimental CO yields were compared with model predictions using the detailed organophosphorus compounds (OPC) incineration mechanism from the Lawrence Livermore National Lab (LLNL). The mechanism significantly underpredicts CO yield in TEP pyrolysis. During TEP oxidation, predicted rate of CO formation was significantly slower than the experimental results. Therefore, a new improved kinetic model for TEP combustion was developed, which was built upon the AramcoMech2.0 mechanism for C_(0)-C_(2) chemistry and the existing LLNL submechanism for phosphorus chemistry. Thermochemical data of 40 phosphorus (P)-containing species were reevaluated, either using recently published group values for P-containing species or by quantum chemical calculations (CBS-QB3). The new improved model is in better agreement with the experimental CO time histories within the temperature and pressure conditions tested in this study. Sensitivity analysis was used to identify important reactions affecting CO formation, and future experimental/theoretical studies on kinetic parameters of these reactions were suggested to further improve the model. To the best of our knowledge, this is the first study of TEP kinetics in a shock tube under these conditions and the first time-resolved laser-based species time history data during its pyrolysis and oxidation.
机译：在1462-1673k和1213-1508k的温度下，在反射的冲击区域中进行磷酸三乙酯（tep）的热解和氧化，并在1.3atm附近的压力下进行。在实验期间使用激光吸收光谱在4580.4nm处测量实验期间的CO浓度时间历史。将实验CO产率与使用来自Lawrence Livermore国家实验室（LLNL）的详细的有机磷化合物（OPC）焚烧机制进行了模型预测。该机制明显削弱了Tep热解的CO屈服。在Tep氧化过程中，CO形成的预测率明显慢于实验结果。因此，开发了一种新的改进的TEP燃烧动力学模型，该模型是在ARAMCOMECH2.0机制上构建的C_（0）-C_（2）化学以及磷化学的现有LLNL智能机制。重新评估40种磷（P）型物种的热化学数据，使用最近公开的含P的物种或量子化学计算（CBS-QB3）。新的改进模型与本研究中测试的温度和压力条件内的实验CO时间历史更好。敏感性分析用于识别影响CO组的重要反应，并建议这些反应的动力学参数的未来实验/理论研究进一步改善模型。据我们所知，这是在这些条件下的冲击管中Tep动力学的第一次研究，并在其热解和氧化过程中第一次分辨的激光物种时间历史数据。

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    Sneha Neupane; Frank Barnes; Samuel Barak; Erik Ninnemann; Zachary Loparo; Art?m E. Masunov; Subith S. Vasu;

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    Center for Advanced Turbomachinery and Energy Research Mechanical and Aerospace Engineering and Nano Science Technology Center Department of Chemistry Department of Physics University of Central Florida Orlando Florida 32816 United States;

    Center for Advanced Turbomachinery and Energy Research Mechanical and Aerospace Engineering and Nano Science Technology Center Department of Chemistry Department of Physics University of Central Florida Orlando Florida 32816 United States;

    Center for Advanced Turbomachinery and Energy Research Mechanical and Aerospace Engineering and Nano Science Technology Center Department of Chemistry Department of Physics University of Central Florida Orlando Florida 32816 United States;

    Center for Advanced Turbomachinery and Energy Research Mechanical and Aerospace Engineering and Nano Science Technology Center Department of Chemistry Department of Physics University of Central Florida Orlando Florida 32816 United States;

    Center for Advanced Turbomachinery and Energy Research Mechanical and Aerospace Engineering and Nano Science Technology Center Department of Chemistry Department of Physics University of Central Florida Orlando Florida 32816 United States;

    Center for Advanced Turbomachinery and Energy Research Mechanical and Aerospace Engineering and Nano Science Technology Center Department of Chemistry Department of Physics University of Central Florida Orlando Florida 32816 United States;

    Center for Advanced Turbomachinery and Energy Research Mechanical and Aerospace Engineering and Nano Science Technology Center Department of Chemistry Department of Physics University of Central Florida Orlando Florida 32816 United States;

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  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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