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Screening gas‐phase chemical kinetic models: Collision limit compliance and ultrafast timescales
International Journal of Chemical Kinetics ( IF 1.5 ) Pub Date : 2020-05-22 , DOI: 10.1002/kin.21373
Kiran K. Yalamanchi 1 , Efstathios‐Al Tingas 1, 2 , Hong G. Im 1 , S. Mani Sarathy 1
Affiliation  

Detailed gas‐phase chemical kinetic models are widely used in combustion research, and many new mechanisms for different fuels and reacting conditions are developed each year. Recent works have highlighted the need for error checking when preparing such models, but a useful community tool to perform such analysis is missing. In this work, we present a simple online tool to screen chemical kinetic mechanisms for bimolecular reactions exceeding collision limits. The tool is implemented on a user‐friendly website, cloudflame.kaust.edu.sa, and checks three different classes of bimolecular reactions; (ie, pressure independent, pressure‐dependent falloff, and pressure‐dependent PLOG). In addition, two other online modules are provided to check thermodynamic properties and transport parameters to help kinetic model developers determine the sources of errors for reactions that are not collision limit compliant. Furthermore, issues related to unphysically fast timescales can remain an issue even if all bimolecular reactions are within collision limits. Therefore, we also present a procedure to screen ultrafast reaction timescales using computational singular perturbation. For demonstration purposes only, three versions of the rigorously developed AramcoMech are screened for collision limit compliance and ultrafast timescales, and recommendations are made for improving the models. Larger models for biodiesel surrogates, tetrahydropyran, and gasoline surrogates are also analyzed for exemplary purposes. Numerical simulations with updated kinetic parameters are presented to show improvements in wall‐clock time when resolving ultrafast timescales.

中文翻译:

筛选气相化学动力学模型:碰撞极限顺应性和超快时标

详细的气相化学动力学模型已广泛用于燃烧研究,并且每年都会开发出许多针对不同燃料和反应条件的新机制。最近的工作强调在准备此类模型时需要进行错误检查,但是缺少执行此类分析的有用社区工具。在这项工作中,我们提出了一个简单的在线工具来筛选超过碰撞极限的双分子反应的化学动力学机理。该工具在用户友好的网站cloudflame.kaust.edu.sa上实现,并检查三种不同类型的双分子反应;(即与压力无关,与压力有关的衰减和与压力有关的PLOG)。此外,提供了另外两个在线模块来检查热力学性质和传输参数,以帮助动力学模型开发人员确定不符合碰撞极限的反应的错误来源。此外,即使所有双分子反应都在碰撞极限之内,与非自然快速时标有关的问题仍然是一个问题。因此,我们还提出了使用计算奇异摄动筛选超快反应时间尺度的程序。仅出于演示目的,筛选了三个版本的严格开发的AramcoMech,以符合碰撞极限和超快速度的时间表,并提出了改进模型的建议。为了示例性目的,还分析了生物柴油替代物,四氢吡喃和汽油替代物的较大模型。
更新日期:2020-05-22
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