Surrogate formulation for HEFA sustainable aviation fuels: a new approach based on pyrolysis experiments

IF 5.8 2区工程技术 Q2 ENERGY & FUELS

Combustion and Flame Pub Date : 2025-07-25 DOI:10.1016/j.combustflame.2025.114366

Yilun Liang, Juan Wang

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引用次数: 0

Abstract

Pyrolysis experiments were conducted in a flow reactor at atmospheric pressure on three distinct hydroprocessed esters and fatty acids synthetic paraffinic kerosene (HEFA-SPK) fuels, with species concentration profiles obtained via online gas chromatography (GC). The results indicated similar pyrolysis characteristics across the fuels. A surrogate for HEFA-SPK was developed by selecting n-dodecane and isododecane as the surrogate components. The ratio of these components was determined based on the concentration profiles of pyrolysis products. A detailed kinetic model for the n-dodecane and isododecane mixture was developed, encompassing 2464 species and 8939 reactions, to simulate pyrolysis across various composition ratios and identify the optimal surrogate composition. Simulations highlighted the sensitivity of C₂H₄, C₂H₆, C₃H₄-A, and C₃H₄-P concentration profiles to the n-dodecane and isododecane ratio. These profiles served as matching targets to ascertain the optimal composition, yielding a surrogate of 73 % n-dodecane and 27 % isododecane by weight. Validation against experimental data, including pyrolysis data from this study and oxidation species concentration and ignition delay time data from literature, confirmed the surrogate's ability in replicating HEFA-SPK's combustion characteristics and the method's validity. Furthermore, a skeletal mechanism for the surrogate, comprising 66 species and 186 reactions, was developed and validated against literature data, demonstrating its accuracy in predicting the oxidation behavior of pure n-dodecane, pure isododecane, and HEFA-SPK.

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基于热解实验的HEFA可持续航空燃料替代配方研究

在常压流动反应器中对三种不同加氢酯和脂肪酸合成石蜡煤油（HEFA-SPK）燃料进行了热解实验，并通过在线气相色谱法（GC）获得了物种浓度谱。结果表明，不同燃料的热解特性相似。以正十二烷和异十二烷为替代物，制备了HEFA-SPK的替代物。根据热解产物的浓度曲线确定了这些组分的比例。建立了包含2464种物质和8939种反应的正十二烷和异十二烷混合物的详细动力学模型，以模拟不同组成比下的热解，并确定最佳替代组成。模拟强调了C2H4、C2H6、C3H4-A和C3H4-P浓度分布对正十二烷和异十二烷比例的敏感性。这些剖面作为匹配目标，以确定最佳组成，得到73%正十二烷和27%异十二烷重量的替代品。通过实验数据的验证，包括本研究的热解数据和文献中氧化物质浓度和点火延迟时间的数据，证实了代理物能够复制HEFA-SPK的燃烧特性和方法的有效性。此外，建立了包含66种反应和186种反应的骨架机制，并根据文献数据进行了验证，证明了其在预测纯正十二烷、纯异十二烷和HEFA-SPK的氧化行为方面的准确性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Combustion and Flame 工程技术-工程：化工

CiteScore

9.50

自引率

20.50%

发文量

631

审稿时长

3.8 months

期刊介绍： The mission of the journal is to publish high quality work from experimental, theoretical, and computational investigations on the fundamentals of combustion phenomena and closely allied matters. While submissions in all pertinent areas are welcomed, past and recent focus of the journal has been on: Development and validation of reaction kinetics, reduction of reaction mechanisms and modeling of combustion systems, including: Conventional, alternative and surrogate fuels; Pollutants; Particulate and aerosol formation and abatement; Heterogeneous processes. Experimental, theoretical, and computational studies of laminar and turbulent combustion phenomena, including: Premixed and non-premixed flames; Ignition and extinction phenomena; Flame propagation; Flame structure; Instabilities and swirl; Flame spread; Multi-phase reactants. Advances in diagnostic and computational methods in combustion, including: Measurement and simulation of scalar and vector properties; Novel techniques; State-of-the art applications. Fundamental investigations of combustion technologies and systems, including: Internal combustion engines; Gas turbines; Small- and large-scale stationary combustion and power generation; Catalytic combustion; Combustion synthesis; Combustion under extreme conditions; New concepts.