论文标题
将汽油替代物的辛烷值数量与高温氧化特征相关联
Correlating research octane numbers of gasoline surrogates with high temperature oxidation characteristics
论文作者
论文摘要
由于汽油的快速燃烧性质，大多数研究辛烷值（RON）的实验测量只能产生宏观量的数量，例如点火延迟时间和压力变化，但无法产生微观量化，例如物种数量的时间演变，这限制了对燃烧机制的深刻了解。在这项工作中，采用了分子模拟来揭示汽油替代物的罗恩与其燃烧行为之间的相关性。结果表明，从势能曲线获得的转弯点的时间与RON具有很强的线性相关性，而平衡时每个分子的羟基自由基的数量与RON具有明显的负相关性，这两者都可以预测燃料的抗卵能力的良好特征。
Due to the rapid combustion nature of gasolines, most of the experimental measurements of research octane number (RON) could only yield macroscopic quantities such as ignition delay time and pressure variations, but fail to yield microscopic quantities such as the time evolution of number of species, which limits deep understanding of combustion mechanisms. In this work, molecular simulation was employed to reveal the correlation between the RON of gasoline surrogates and their combustion behaviors. Results show that the time of turning point obtained from the potential energy profile exhibits a strong linear correlation with RON, whereas the number of hydroxyl radicals per molecule at equilibrium has a clear negative correlation with RON, which makes both of them good features for predicting the antiknock ability of fuels.
