Study on quantification methodology and analysis of chemical effects of combustion control based on fictitious species

doi:10.11949/0438-1157.20221428

Abstract

Abstract:

Aiming at the problem that the quantification method of the combustion regulation chemical effect of additives that will undergo self-reaction is still not perfect, a new method for quantification and analysis of the combustion regulation chemical effect based on virtual components is proposed. The reaction-active radical effect and reaction heat-temperature effect have been defined and formulated. Based on the proposed new methodology, two typical cases of C₆F₁₂O (Novec 1230) and hydrogen added to methane fuel as additives are investigated respectively. It is observed that when C₆F₁₂O is added to methane, the reaction heat-temperature effect and reaction-radical effect are both negative when equivalence ratio φ=1.0. when φ=0.6, the reaction heat-temperature effect exhibit a very weak inhibition, while the reaction-radical effect appear to promote combustion. Proposed methodology is compared with one-step reaction methodology, the results show that the reaction-radical effect includes both the self-reaction of hydrogen and the chemical effect of its product, so that the quantified value is smaller than the self-reaction effect value quantified by the single-step reaction methodology. Besides, present methodology adopts a detailed mechanism, which can eliminate the error caused by fitting the reaction coefficient of the single-step reaction mechanism. Finally, based on sensitivity analysis, key reactions of reaction-active radical effect and reaction heat-temperature effect for C₆F₁₂O and hydrogen addition are analyzed. This study is expected to provide theoretical support for the quantitative analysis of chemical additive properties, screening and development of new additives.

Key words: reaction kinetics, combustion control, reaction path, numerical simulation, quantification methodology, chemical reaction

摘要：

针对会发生自身反应的添加剂的燃烧调控化学作用的量化方法仍不够完善的难题，提出了一种基于虚拟组分的燃烧调控化学作用量化及分析的新方法。通过设置虚拟组分，将添加剂反应过程中活性基池的自由基作用和放热作用解耦。提出将添加剂的化学作用分为反应热-温度作用和反应-活性基作用，并给出了相应的数学表达式。基于提出的新方法，分别选取全氟己酮和氢气作为添加剂加入甲烷火焰的两个典型工况进行量化研究。结果表明该方法能有效地量化卤代烃灭火剂的燃烧加强作用及抑制作用和氢气的促进作用，配合敏感性分析方法可有效分析影响调控作用的反应路径。提出的方法为分析添加剂促燃/抑制机理提供了新的分析手段，也为下一代新型燃烧添加剂的筛选和开发奠定了理论基础。

关键词: 反应动力学, 燃烧调控, 反应路径, 数值模拟, 量化方法, 化学反应

CLC Number:

TK 16

Jin YU, Binbin YU, Xinsheng JIANG. Study on quantification methodology and analysis of chemical effects of combustion control based on fictitious species[J]. CIESC Journal, 2023, 74(3): 1303-1312.

禹进, 余彬彬, 蒋新生. 一种基于虚拟组分的燃烧调控化学作用量化及分析方法研究[J]. 化工学报, 2023, 74(3): 1303-1312.

Figures/Tables 10

Fig.1 Schematic diagram of method introducing virtual component

Table 1 The definition of the parameters to be calculated by the quantization method

计算参数	物理意义及实现方法
M₀	燃料无添加剂时的燃烧特性参数值
M₁	加入虚拟放热添加剂时的燃烧特性参数值
M₂	加入添加剂后燃料的燃烧特性参数值
ΔM	燃料的燃烧参数的改变量
Φ(R_R)	添加剂的反应-活性基作用
Φ(R _T )	添加剂的反应热-温度作用
Φ(R)	添加剂的总作用

Fig.2 Combustion regulation and expression summary of additives

Fig.3 Comparison between the experimental[28] and the simulated value of the laminar flame speed of methane under different C6F12O contents

Fig.4 Calculated flame speed change caused by the effects of C6F12O addition

Fig.5 Quantification of heat release and dilution as well as heat capacity changes under different C6F12O concentrations

Fig.6 Sensitivity coefficients of laminar flame speed under different conditions

Fig.7 Comparison of different quantification methods

Fig.8 Calculated flame speed change caused by the effects of H2 addition

Fig.9 Sensitivity coefficients of laminar flame speed by using normal and fictitious mechanisms respectively

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