In this study, various mixing and evaporation modeling assumptions typically considered for large-eddy simulation (LES) of the well-established Engine Combustion Network (ECN) Spray A are explored. A coupling between LES and Lagrangian particle tracking (LPT) is employed to simulate liquid n-dodecane spray injection into hot inert gaseous environment, wherein Lagrangian droplets are introduced from a small cylindrical injection volume while larger length scales within the nozzle diameter are resolved. This LES/LPT approach involves various modeling assumptions concerning the unresolved near-nozzle region, droplet breakup, and LES subgrid scales (SGS) in which their impact on common spray metrics is usually left unexplored despite frequent utilization. Here, multi-parametric analysis is performed on the effects of (i) cylindrical injection volume dimensions, (ii) secondary breakup model, particularly Kelvin–Helmholtz Rayleigh–Taylor (KHRT) against a no-breakup model approach, and (iii) LES SGS models, particularly Smagorinsky and one-equation models against implicit LES. The analysis indicates the following findings: (i) global spray characteristics are sensitive to radial dimension of the cylindrical injection volume, (ii) the no-breakup model approach performs equally well, in terms of spray penetration and mixture formation, compared with KHRT, and (iii) the no-breakup model is generally insensitive to the chosen SGS model for the utilized grid resolution.

In dual-fuel compression ignition engines, a high-reactivity fuel, such as diesel, is directly injected to the engine cylinder to ignite a mixture of low-reactivity fuel and air. This study targets improving the general understanding on the dual-fuel ignition phenomenon using zero-dimensional homogeneous reactor studies and three-dimensional large eddy simulation together with finite-rate chemistry. Using the large eddy simulation framework, n-dodecane liquid spray is injected into the lean ambient methane–air mixture at [Formula: see text]. The injection conditions have a close relevance to the Engine Combustion Network Spray A setup. Here, we assess the effect of two different chemical mechanisms on ignition characteristics: a skeletal mechanism with 54 species and 269 reaction steps (Yao mechanism) and a reduced mechanism with 96 species and 993 reaction steps (Polimi mechanism). Altogether three ambient temperatures are considered: 900, 950, and 1000 K. Longer ignition delay time is observed in three-dimensional large eddy simulation spray cases compared to zero-dimensional homogeneous reactors, due to the time needed for fuel mixing in three-dimensional large eddy simulation sprays. Although ignition is advanced with the higher ambient temperature using both chemical mechanisms, the ignition process is faster with the Polimi mechanism compared to the Yao mechanism. The reasons for differences in ignition timing with the two mechanisms are discussed using the zero-dimensional and three-dimensional large eddy simulation data. Finally, heat release modes are compared in three-dimensional large eddy simulation according to low- and high-temperature chemistry in dual-fuel combustion at different ambient temperatures. It is found that Yao mechanism overpredicts the first-stage ignition compared to Polimi mechanism, which leads to the delayed second-stage ignition in Yao cases compared to Polimi cases. However, the differences in dual-fuel ignition for Polimi and Yao mechanisms are relatively smaller at higher ambient temperatures.

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In dual-fuel compression-ignition engines, replacing common fuels such as methane with renewable and widely available fuels such as methanol is desirable. However, a fine-grained understanding of diesel/methanol ignition compared to diesel/methane is lacking. Here, large-eddy simulation (LES) coupled with finite rate chemistry is utilized to study diesel spray-assisted ignition of methane and methanol. A diesel surrogate fuel ( n-dodecane) spray is injected into ambient methane-air or methanol-air mixtures at a fixed lean equivalence ratio [Formula: see text] = 0.5 at various ambient temperatures ([Formula: see text] = 900, 950, 1000 K). The main objectives are to (1) compare the ignition characteristics of diesel/methanol with diesel/methane at different [Formula: see text], (2) explore the relative importance of low-temperature chemistry (LTC) to high-temperature chemistry (HTC), and (3) identify the key differences between oxidation reactions of n-dodecane with methane or methanol. Results from homogeneous reactor calculations as well as 3 + 3 LES are reported. For both DF configurations, increasing [Formula: see text] leads to earlier first- and second-stage ignition. Methanol/ n-dodecane mixture is observed to have a longer ignition delay time (IDT) compared to methane/ n-dodecane, for example ≈ three times longer IDT at [Formula: see text] = 950 K. While the ignition response of methane to [Formula: see text] is systematic and robust, the [Formula: see text] window for n-dodecane/methanol ignition is very narrow and for the investigated conditions, only at 950 K robust ignition is observed. For methanol at [Formula: see text] = 1000 K, the lean ambient mixture autoignites before spray ignition while at [Formula: see text] = 900 K full ignition is not observed after 3 ms, although the first-stage ignition is reported. For methanol, LTC is considerably weaker than for methane and in fully igniting cases, heat release map analysis demonstrates the dominant contribution of HTC to total heat release rate for methanol. Reaction sensitivity analysis shows that stronger consumption of OH radicals by methanol compared to methane leads to the further delay in the spray ignition of n-dodecane/methanol. Finally, a simple and novel approach is developed to estimate IDT in reacting LES using zero-dimensional IDT calculations weighted by residence time from non-reacting LES data.