Comparative sensitivity analysis of transport properties and reaction rate coefficients
Comparative sensitivity analysis of transport properties and reaction rate coefficients
复制标题
输运特性和反应速率系数的比较灵敏度分析
DOI：
10.1002/kin.20107
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发表时间：
2005
影响因子：
1.5
通讯作者：
K. Revzan
中科院分区：
文献类型：
--
作者：
N. Brown;K. Revzan
许多燃烧模型都需要化学组分的输运性质。进行了敏感性分析，以评估大气压预混层流火焰的三种不同的燃料和两种不同的方法来传输性能计算的传输特性和它们的基本分子参数化的意义。分析是在宏观层面上的阿克里乌斯A-因子和传输系数，以及在分子尺度上进行。一阶和二阶灵敏度的反应物，中间体和产物的浓度，温度和火焰速度进行了计算相对于各种参数，所有的混合物近似使用ADIFOR 2.0，一个软件包，支持精确的区分。考虑的参数是二元扩散系数，纯物质的导热系数，和热扩散比。更基本的分子参数：碰撞直径，阱深，偶极矩，极化率，和旋转弛豫碰撞数也被认为是。
有影响力的传输性能被认为是重要的火焰建模的影响反应速率，两者都应该考虑到建立化学机制。运输参数的重要性被认为是根据被认为是独立的变量和火焰类型。灵敏度的大小似乎更受潜在的分子参数的影响，而不是用来计算传输特性的方法。的数量显着的敏感性，运输参数增加的进展：火焰温度，火焰速度，反应物物种，产品物种，和中间自由基物种。许多因变量对N2、O2和燃料的纯物质热导率具有显著的敏感性。在分子水平上，也观察到对几种物质的碰撞直径的大的敏感性，但对井深的显著敏感性，尽管观察到的是越来越少。大的灵敏度没有观察到的旋转弛豫碰撞数，偶极矩，或分子的极化率。二阶灵敏度对于许多因变量是显著的。© 2005威利期刊有限公司Int J Chem Kinet 37：538-553，2005
Transport properties of chemical species are required for many combustion models. A sensitivity analysis is conducted to assess the significance of transport properties and their underlying molecular parameterizations for atmospheric pressure premixed laminar flames for three different fuels and two different approaches to transport property calculations. The analysis is performed at both the macroscopic level of Arrhenius A-factors and transport coefficients as well as at the molecular scale. First- and second-order sensitivities of reactant, intermediate, and product species concentrations, temperature, and flame velocity were calculated with respect to various parameters, all within the mixture approximation using ADIFOR 2.0, a software package that supports exact differentiation. Parameters considered were the binary diffusion coefficients, pure species thermal conductivity coefficients, and thermal diffusion ratios. The more fundamental molecular parameters: collision diameters, well depths, dipole moments, polarizabilities, and the rotational relaxation collision numbers were also considered.
Influential transport properties are found to be as important in flame modeling as influential reaction rates, and both should be taken into account when building chemical mechanisms. Transport parameter importance was found to vary according to the independent variable being considered and the flame type. Magnitudes of sensitivities appear to be more influenced by the underlying molecular parameters than the approach used to compute the transport properties. The number of significant sensitivities to transport parameters increases for the progression: flame temperature, flame velocity, reactant species, product species, and intermediate radical species. Many dependent variables have significant sensitivities to the pure species thermal conductivities of N2, O2, and the fuel. At the molecular level, large sensitivities to the collision diameters of several species are also observed, but significant sensitivity to well depths, although observed is less and more rare. Large sensitivities are not observed to the rotational relaxation collision number, the dipole moment, or to the molecular polarizability. Second-order sensitivities are significant for a number of dependent variables. © 2005 Wiley Periodicals, Inc. Int J Chem Kinet 37: 538–553, 2005