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详细化学反应机理的引入会给燃烧数值模拟带来巨大的困难:一方面,由于不同组分对应不同的特征时间,详细化学反应机理会导致燃烧模拟涉及到广泛的时间尺度;另一方面,随着燃料所含碳原子数目的增加,其详细化学反应机理中所含的组分数目与基元化学反应数目会呈指数增长,这直接导致计算量的急剧增加。为了解决这两方面的困难,本文以正庚烷氧化机理为例,通过化学反应机理简化(反应路径分析法)与加速算法(投影法)实现了在确保计算精度的条件下极大程度地提高计算效率。
The introduction of a detailed chemical reaction mechanism poses great difficulties for numerical simulations of combustion: on the one hand, detailed chemical reaction mechanisms lead to a wide range of time scales involved in combustion simulation due to the different components corresponding to different characteristic times; on the other hand, With the increase of the number of carbon atoms contained in the fuel, the number of components contained in the detailed chemical reaction mechanism and the number of chemical reactions in the base will increase exponentially, which directly leads to a sharp increase of the calculated amount. In order to solve these two difficulties, this paper takes the n-heptane oxidation as an example, through chemical reaction mechanism simplification (reaction path analysis) and acceleration algorithm (projection method) to achieve a very high degree of accuracy in the conditions to ensure that Computational efficiency.