Impact of “missing” third-body efficiencies on kinetic model predictions of combustion properties
Impact of “missing” third-body efficiencies on kinetic model predictions of combustion properties
复制标题
“缺失”第三体效率对燃烧特性动力学模型预测的影响
DOI：
10.1016/j.proci.2020.06.178
复制
发表时间：
2021
影响因子：
3.4
通讯作者：
Burke, Michael P.
中科院分区：
文献类型：
--
作者：
Barbet, Mark C.;Burke, Michael P.
几乎所有可观察到的燃烧的动力学敏感性分析都将突出显示对预测很重要的压力相关反应。第三体效率在压力依赖性反应中发挥着关键作用，作为参考对撞机 (M) 速率常数的物种特异性乘数。当指定第三体效率时，典型的惯例是指定少数常见物种相对于氮、氩或氦作为参考的第三体效率（很大程度上是由于大多数其他物种的数据不足）。没有明确指定第三体效率的物种隐含地假定其值为 1.0，即与参考对撞机相同。虽然用于水或二氧化碳等常见指定物质的第三体效率值的影响已得到广泛认可，但未指定或“缺失”的第三体对撞机的影响却鲜为人知。当然，缺乏对某些物种的第三体效率的规范可能会产生重大的预测错误。考虑到许多未指定的第三天体可能具有更多的旋转自由度或具有永久偶极矩，它们的影响可能尤其明显，它们可能比用作参考的单原子或双原子气体更有效地诱导能量转移。在这里，我们提出了一个筛选程序来估计未指定的第三方效率的潜在影响；概述一系列模型、燃料和初始条件的关键结果；并探索模型开发、优化和验证的影响。一般来说，我们发现未指定的第三体效率的影响可能是巨大的——在某些情况下，大到足以潜在地污染优化研究中的参数推断，并在其他情况下解决模型和实验数据之间的三倍差异。因此，这些结果对未来建模和能量传递研究中要考虑的相关对撞机列表有进一步的影响。
A kinetic sensitivity analysis of almost any combustion observable will highlight pressure-dependent reactions important to predictions. Third-body efficiencies play a critical role in pressure-dependent reactions, serving as a species-specific multiplier on the rate constant of the reference collider (M). When third-body efficiencies are specified, the typical convention is to specify third-body efficiencies for a handful of common species relative to nitrogen, argon, or helium as the reference (in large part due to insufficient data for most other species). Species without explicit specification of a third-body efficiency are implicitly assumed to have a value of 1.0 – i.e. the same as the reference collider. While the impact of values used for third-body efficiencies for commonly specified species like water or carbon dioxide is well recognized, the impact of unspecified or “missing” third-body colliders is considerably less known. Naturally, the lack of specification of third-body efficiencies for some species could conceivably yield significant prediction errors. Their impact could be especially pronounced given that many unspecified third bodies, which are likely to have more rovibrational degrees of freedom or have permanent dipole moments, may be more effective in inducing energy transfer than the monatomic or diatomic gases used as a reference. Here, we present a screening procedure to estimate the potential impact of unspecified third-body efficiencies; outline key results across an array of models, fuels, and initial conditions; and explore implications for model development, optimization, and validation. In general, we find that the impact of unspecified third-body efficiencies can be substantial – large enough to potentially contaminate parameter inference in optimization studies in some cases and resolve factor-of-three differences between models and experimental data in other cases. These results therefore have further implications for the list of relevant colliders to be considered in both future modeling and energy transfer studies.
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影响因子：
4.4
作者：
Kuiwen Zhang;C. Banyon;J. Bugler;H. Curran;Anne Rodriguez;O. Herbinet;F. Battin‐Leclerc;Christine B'Ch
通讯作者：
Kuiwen Zhang;C. Banyon;J. Bugler;H. Curran;Anne Rodriguez;O. Herbinet;F. Battin‐Leclerc;Christine B'Ch
DOI：
--
发表时间：
1966
期刊：
影响因子：
--
作者：
F. Fletcher;B. Rabinovitch;K. Watkins;D. J. Locker
通讯作者：
D. J. Locker
建立基于理论和实验数据的高精度动力学数据库：以 CH3 HO2 为例
影响因子：
3.4
作者：
LaGrotta, Carly E.;Barbet, Mark C.;Lei, Lei;Burke, Michael P.
通讯作者：
Burke, Michael P.
混合规则和衰减现在是实验得出的 H O2 (M) – HO2 (M) 速率参数中的主要不确定性
影响因子：
4.4
作者：
Lei, Lei;Burke, Michael P.
通讯作者：
Burke, Michael P.
影响因子：
3.4
作者：
M. Barbet;K. McCullough;M. P. Burke
通讯作者：
M. P. Burke