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首页> 外文期刊>Combustion and Flame >A model of reduced kinetics for alkane oxidation using constituents and species: Proof of concept for n-heptane
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A model of reduced kinetics for alkane oxidation using constituents and species: Proof of concept for n-heptane

机译：使用组分和物质进行烷烃氧化还原动力学的模型：正庚烷的概念证明

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摘要

A methodology for deriving a reduced kinetic mechanism for alkane oxidation is described and applied to n-heptane. The model is based on partitioning the species of the skeletal kinetic mechanism into lights, defined as those having a carbon number smaller than 3, and heavies, which are the complement in the species ensemble. For modeling purposes, the heavy species are mathematically decomposed into constituents, which are similar but not identical to groups in the group additivity theory. From analysis of the LLNL skeletal mechanism in conjunction with CHEMKIN II, it is shown that a similarity variable can be formed such that the appropriately scaled global constituent molar density exhibits a self-similar behavior over a very wide range of equivalence ratios, initial pressures and initial temperatures that is of interest for predicting n-heptane oxidation. Furthermore, the oxygen and water molar densities are shown to display a quasi-linear behavior with respect to the similarity variable. The light species ensemble is partitioned into quasi-steady and unsteady species. The concept is tested by using tabular information from the LLNL skeletal mechanism in conjunction with CHEMKIN II. The test reveals that the similarity concept is indeed justified and that the combustion temperature is well predicted, but that the ignition time is overpredicted. To palliate this deficiency, functional modeling is incorporated into our conceptual reduction. Due to the reduction process, models are also included for the global constituent molar density, the kinetics-induced enthalpy evolution of the heavy species, the contribution to the reaction rate of the unsteady lights from the heavies, the molar density evolution of oxygen and water, the mole fractions of the quasi-steady light species and the mean molar heat capacity of the heavy species. The model is compact in that there are only nine species-related progress variables. Results are presented comparing the performance of the model for predicting the temperature and species evolution with that of the skeletal mechanism. The model reproduces the ignition time over a wide range of equivalence ratios, initial pressure and initial temperature.
机译：描述了一种用于还原烷烃氧化的动力学机理的方法，并将其应用于正庚烷。该模型基于将骨骼动力学机制的物种划分为光（定义为碳数小于3的光）和重元素（它们是物种集合中的补体）。为了建模目的，将重物种数学上分解为成分，这些成分与组可加性理论中的组相似但不相同。通过对LLNL骨架机理和CHEMKIN II的分析，可以发现相似变量可以形成，使得适当比例缩放的整体组成摩尔密度在相当大的当量比，初始压力和预测正庚烷氧化的初始温度。此外，示出了氧和水的摩尔密度相对于相似性变量显示出准线性行为。轻物种集合分为准稳态和非稳态物种。通过使用来自LLNL骨架机制的表格信息以及CHEMKIN II来测试该概念。测试表明，相似性概念确实是合理的，燃烧温度可以很好地预测，但是点火时间却被过度预测。为了减轻这种不足，将功能性建模纳入了我们的概念简化。由于还原过程，还包括以下模型：整体组成摩尔密度，动力学引起的重物质焓变，重物对不稳定光的反应速率的贡献，氧气和水的摩尔密度演变的模型，准稳态轻质物质的摩尔分数和重质物质的平均摩尔热容。该模型很紧凑，因为只有九个与物种有关的进度变量。给出了比较模型预测温度和物种进化与骨骼机制的性能的结果。该模型可在相当大的当量比，初始压力和初始温度范围内再现点火时间。

著录项

  • 来源
    《Combustion and Flame》 |2010年第8期|P.1594-1609|共16页
  • 作者

    Kenneth Harstad; Josette Bellan;

  • 作者单位

    4800 Oak Grove Drive, M/S 125-109, Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109-8099, United States;

    rn4800 Oak Grove Drive, M/S 125-109, Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109-8099, United States;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    reduced oxidation kinetics for n-heptane;

    机译：降低正庚烷的氧化动力学;

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