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Biodiesel-fueled engine simulations were performed using the KIVA3v-Release 2 code coupled with Chemkin-II for detailed chemistry. The model incorporates a reduced mechanism that was created from a methyl decanoate/methyl-9-decenoate mechanism developed at the Lawrence Livermore National Laboratory. A combination of Directed Relation Graph, chemical lumping, and limited reaction rate tuning was used to reduce the detailed mechanism from 3299 species and 10806 reactions to 77 species and 209 reactions. The mechanism was validated against its detailed counterpart and predicted accurate ignition delay times over a range of relevant operating conditions. The mechanism was then combined with the ERC PRF mechanism to include n-heptane as an additional fuel component. The biodiesel mechanism was applied in KIVA using a discrete multi-component model with accurate physical properties for the five common components of real biodiesel fuel.

A numerical study was performed to compare the formation of nitric oxide (NO) and nitrogen dioxide (NO₂), collectively termed NOx, resulting from biodiesel and diesel combustion in an internal combustion engine. It has been shown that biodiesel tends to increase NOx compared to diesel, and to-date, there is no widely accepted explanation. Many factors can lead to increased NOx formation and it was of interest to determine if fuel chemistry plays a significant role. Therefore, in order to isolate the fuel chemistry from mixing processes typical in a compression ignition engine, sprays were not considered in the present investigation. The current study compares the NOx formation of surrogates for biodiesel (as represented by methyl butanoate and n-heptane) and diesel (n-heptane) under completely homogeneous conditions. Combustion of each fuel was simulated using the Senkin code for both an adiabatic, constant volume reactor, and an adiabatic, single-zone HCCI engine model.