正庚烷化学反应机理的简化与加速计算

Reduction and Accelerated Computation of the Chemical Mechanism for Normal Heptane

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。

Great difficulty is caused by including detailed chemistry in numerical simulation of combustion processes.On one hand,different species have different characteristic time scales and thereby detailed chemistry induces broad range of temporal scales in combustion simulation.On the other hand,the number of species and elementary reactions increases exponentially with the carbon number,which directly increases computational time.To deal with these two difficulties,the oxidation mechanisms for normal heptane is used as an example in this study.Chemistry reduction through path flux analysis method and accelerated computation through projective method are used to achieve efficient and accurate combustion simulation.