Abstract
ABSTRACT The effect of ethanol on n-heptane oxidation was studied using the reactive molecular dynamics (RMD) method. With different ethanol concentrations, simulations were performed under fuel-rich conditions from 2000 −2500 K. The results showed that ethanol addition had little effect on the n-heptane oxidation rate. However, the presence of ethanol inhibited the formation of major species (e.g. Ethylene and Formaldehyde) in different ways. The amount of C2H4 during n-heptane oxidation was clearly greater than that during n-heptane/ethanol oxidation, indicating that the dissociation of ethanol (C2H5OH →C2H4 + H2O) was not an effective pathway to produce C2H4. Conversely, ethanol addition had a two-fold impact on CH2O formation at high temperatures. Ethanol promoted the formation of the C2H5O radical, which was the main intermediate to produce CH2O. However, ethanol addition reduced the amount of n-heptane in the system, lowered the rate of CH3 radical formation, and subsequently decreased CH2O formation, consistent with previous experiments.
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