A kinetic modeling study of high temperature chemistry of n-pentanol

With increasing environmental deterioration and energy demand, studies on new alternative fuels have been attracting more attention. N-pentanol is a five carbon, straight-chain alcohol, which can be produced through natural microbial fermentation and/or engineered microorganisms. It has many advantages over lower carbon alcohols, including higher energy density, lower vapor pressure and better fuel compatibility. In this study, a detailed reaction mechanism of n-pentanol, on the basis of a previously proposed n-butanol mechanism, is generated using the open-source software Reaction Mechanism Generator (RMG). High temperature chemistry of the mechanism was validated against recently published laminar flame speeds and ignition delays. Encouraging results between simulations and experiments were observed under most conditions. Simulations were also conducted using a recently developed n-pentanol oxidation mechanism (NUI model) by Heufer et al. For lean mixtures, the two mechanisms show similar results, while the RMG model yields better predictions for rich mixtures and at an elevated pressure. Reaction pathways and sensitivity analysis reveal the key differences between the two mechanisms in terms of intermediates formed and fuel consumption.