  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.
