An improved 2-pentanone low to high-temperature kinetic model using Bayesian Optimization algorithm
An improved 2-pentanone low to high-temperature kinetic model using Bayesian Optimization algorithm
复制标题
使用贝叶斯优化算法改进的 2-戊酮低温到高温动力学模型
DOI：
10.1016/j.combustflame.2021.111453
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发表时间：
2021-09
影响因子：
4.4
通讯作者：
Chao Peng
中科院分区：
文献类型：
--
作者：
Qianjin Lin;Chun Zou（通讯作者）;Shibo Liu;Yunpeng Wang;Lixin Lu;Chao Peng
在当量比为0.5、1.0和1.5、压力为1 bar和5 bar、温度为1227 ~ 1571 K的条件下，测定了2-戊酮（甲基丙基酮，MPK）的点火延迟时间（IDTs）。在Pieper模型和Fenard模型的基础上，建立了MPK低至高温模型。该模型的改进之处是，利用高温idt，采用贝叶斯优化算法对基于类比法得到的16个MPK分解抽氢反应（R1-R16）的速率常数进行了全局优化。优化后的模型很好地预测了层流火焰速度（由Li等人测量）和低温下的idt和物种分布（由Fenard等人测量）。优化过程中不存在过拟合。因此，优化方法和优化后的MPK模型是可靠的。通过反应途径分析和灵敏度分析，将优化后的模型与Pieper模型和Fenard模型进行了比较，对MPK曲线、低温和高温idt以及层流火焰速度进行了预测。由于MPK与2-丁酮的分子结构不同，在采用类比法建立MPK模型时，无需保持MPK三种分解过程（R1-R3）的支链比以及OH、H和ch3的MPK吸氢反应的速率常数之比不变，而保持碳1、3和5的吸氢反应的支链比不变。MPK的分解反应和抽氢反应之间的竞争是复杂的，对低温和高温氧化至关重要。基于低温和高温idt、层流火焰速度和物质分布等多维实验结果，有必要对R1-R16的速率常数进行全局优化。
The ignition delay times (IDTs) of 2-pentanone (methyl propyl ketone, MPK) were measured at equivalence ratios of 0.5, 1.0, and 1.5, pressures of 1 bar and 5 bar, and temperatures ranging between 1227 and 1571 K. A MPK low to high-temperature model was constructed on the basis of Pieper model and Fenard model. The improvement of the model is that the rate constants of sixteen MPK decomposition and hydrogen abstraction reactions (R1–R16) obtained by the analogy-based method, were globally optimized by the Bayesian Optimization algorithm using the high-temperature IDTs. The optimized model well predicts the laminar flame speeds (measured by Li et al.) and the IDTs and species profiles in low-temperature (measured by Fenard et al.). There is no overfitting during the optimization process. Therefore, the optimization method and the optimized MPK model are reliable. The comparisons of the optimized model with Pieper model and Fenard model were performed by the reaction pathway analysis and sensitivity analysis for the predictions of the MPK profile, the low and high-temperature IDTs and the laminar flame speeds. Because of the difference in the molecular structure between MPK and 2-butanone, remaining the branching ratio among three MPK decompositions (R1–R3) and the ratio among the rate constants of the MPK hydrogen abstraction reactions by OH, H and CH3unchanged is unnecessary in the development of the MPK model using the analogy-based method, while the branching ratio of the hydrogen abstraction reactions at carbon 1, 3, and 5 remains unchanged. The competition among the decomposition and hydrogen abstraction reactions of MPK is intricate and crucial to the low and high-temperature oxidation. It is necessary to globally optimize the rate constants of R1-R16 based on the multidimensional experimental results, such as low and high-temperature IDTs, laminar flame speeds, and species profiles.
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