Thermal decomposition mechanism and thermal stability prediction of n-pentane/n-butane mixture

Mixtures appear to hold more promise in organic Rankine cycle (ORC) system than pure working fluids due to their better performance. The key limiting factor for the screening of mixture in the medium- and high temperature ORC system is its thermal stability. ReaxFF reactive molecular dynamic simulations and density functional theory calculations are performed in this study to investigate the thermal decomposition mechanism of n-pentane/n-butane mixture and predict its thermal stability. The results show that the presence of n-butane improves the thermal stability of n-pentane. According to the initial decomposition time, decomposition rates and apparent activation energies of mixture and pure working fluids, n-pentane/n-butane mixture has a better thermal stability than n-pentane and worse than n-butane. Based on the decomposition temperature ranges of n-pentane and n-butane, it can be determined that the n-pentane/n-butane mixture is stable at 280 °C. Therefore, the safe use temperature of the mixture can be roughly predicted based on the thermal stability data of the known working fluids and comparing the thermal decomposition of the mixture with these known working fluids. This paper provides a simple, economical and fast way for the safe use temperature prediction of mixture.