Detailed Kinetic Modeling for the Pyrolysis of a Jet A Surrogate

Fuel microchannels for regenerative
cooling are receiving increasing
attention in advanced aviation technologies. Those microchannels allow
heat integration between the endothermic cracking of the jet fuels
and their subsequent combustion. In this work, a detailed elementary-step
kinetic model is developed to gain insights into the cracking chemistry
of a Jet A surrogate (n-dodecane, isooctane, n-propyl benzene, and 1,3,5-trimethylbenzene), which allows
for further optimization of those aviation technologies. A dedicated
procedure is described for the automated generation of kinetic models
for multi-component mixtures with the open-source Reaction Mechanism
Generator (RMG) software. The full kinetic model is validated against
experimental measurements in multiple reactor geometries, under various
experimental conditions, including both a surrogate mixture and a
commercial Jet A. The experimental data include new experimental measurements
for the pyrolysis of a Jet A surrogate in a tubular reactor with a
detailed product analysis using comprehensive 2D GC. The good performance
of the kinetic model for data from a broad range of experimental conditions
demonstrates the advantage of a kinetic model with detailed chemistry
against empirical kinetic models that are limited in their applicability
range. Further analysis of the important chemistry in the kinetic
model shows that it is essential to account for cross-reactions between
the different surrogate components.

在先进的航空技术领域，用于再生冷却的燃料微通道正日益受到关注。这些微通道使得喷气燃料的内吸热裂解与其后续燃烧之间的热集成成为可能。本研究中，构建了一个详细的基础步骤动力学模型，以深入了解一种喷气燃料替代品（n-十二烷、异辛烷、n-丙基苯和1,3,5-三甲基苯）的裂解化学，从而为这些航空技术的进一步优化提供了可能。描述了一种针对多组分混合物自动化生成动力学模型的专用程序，该程序利用开源反应机理生成器（RMG）软件。该完整动力学模型在多种反应器几何形状、各种实验条件下进行了验证，包括替代混合物和商用喷气燃料。实验数据包括在管式反应器中进行的喷气燃料替代品裂解的新实验测量，并利用全面二维气相色谱进行了详细的产品分析。该动力学模型在广泛实验条件下的良好表现，展示了详细化学动力学模型相对于适用范围有限的经验动力学模型的优越性。对动力学模型中重要化学的分析进一步表明，考虑不同替代品组分之间的交叉反应至关重要。