Abstract
This work aims at comparing and highlighting the main reaction pathways characterizing the combustion behavior of oxygenated fuels. Ethanol and heavier alcohols are already viable biofuels, despite some concern about their aldehydes and ketones emissions. Recently, the potential of 2-butanone (methyl ethyl ketone, MEK) as anti-knocking fuel was investigated at engine-relevant conditions. Moving from methyl butanoate (MB), long-chain fatty acid methyl esters are largely considered and used as biodiesels, mainly in Europe. Starting from a consistent assessment of C–H and C–C bond dissociation energies (BDEs) in n-butane, n-butanol, n-butanal, MEK, and MB, their impact on the selectivity of the different H-abstraction reactions and their relative reactivity are analyzed. Low-temperature oxidation mechanisms of 1-butanol and 2-butanone are also presented and discussed. Based on the upgraded Politecnico di Milano (POLIMI) kinetic mechanism, the relative reactivity of n-butane and the different oxygenated fuels...
Highlights
Over the few decades, population and income growth are expected to create new demands for energy
Despite aldehydes formation pathways during alcohols oxidation at low (~500-1000 K) and high temperatures (~1000-2500 K) are quite understood, very few kinetic modeling studies addressing aldehydes exist in the literature [911]
This study complements and differs from the previous approach [32] i) by analyzing the effect of four different functional groups (R-OH, R-(C=O)-H, R-(C=O)-R, R-(C=O)-O-CH3) on bond dissociation energies (BDEs) and on fuel specific reaction pathways; ii) by providing a single kinetic mechanism able to quantify and reproduce the features of the different fuels; iii) by focusing the kinetic discussion on the low temperature oxidation, where the fuels mostly differ in terms of reactivity
Summary
Over the few decades, population and income growth are expected to create new demands for energy. This study complements and differs from the previous approach [32] i) by analyzing the effect of four different functional groups (R-OH, R-(C=O)-H, R-(C=O)-R, R-(C=O)-O-CH3) on BDEs and on fuel specific reaction pathways; ii) by providing a single kinetic mechanism able to quantify and reproduce the features of the different fuels; iii) by focusing the kinetic discussion on the low temperature oxidation, where the fuels mostly differ in terms of reactivity. The discussion presented in this paper is mostly based on the general, hierarchical and lumped kinetic mechanism developed at Politecnico di Milano over the last 30 years, effectively serving the final goal of characterizing the different reactivity of oxygenated species.
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