Detailed chemistry-based computational fluid dynamics (CFD) simulations are computationally expensive due to the solution of the underlying chemical kinetics system of ordinary differential equations (ODEs). Here, we introduce a novel open-source library aiming at speeding up such reactive flow simulations using OpenFOAM, an open-source software for CFD. First, our dynamic load balancing model by Tekgül et al. [“DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM,” Comput. Phys. Commun. 267, 108073 (2021)] is utilized to mitigate the computational imbalance due to chemistry solution in multiprocessor reactive flow simulations. Then, the individual (cell-based) chemistry solutions are optimized by implementing an analytical Jacobian formulation using the open-source library pyJac, and by increasing the efficiency of the ODE solvers by utilizing the standard linear algebra package. We demonstrate the speed-up capabilities of this new library on various combustion problems. These test problems include a two-dimensional (2D) turbulent reacting shear layer and three-dimensional (3D) stratified combustion to highlight the favorable scaling aspects of the library on ignition and flame front initiation setups for dual-fuel combustion. Furthermore, two fundamental 3D demonstrations are provided on non-premixed and partially premixed flames, viz., the Engine Combustion Network Spray A and the Sandia flame D experimental configurations, which were previously considered unfeasible using OpenFOAM. The novel model offers up to two orders of magnitude speed-up for most of the investigated cases. The openly shared code along with the test case setups represent a radically new enabler for reactive flow simulations in the OpenFOAM framework.

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, 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 ${\varphi }_{\mathrm{LRF}}$ = 0.5 at various ambient temperatures (${\mathrm{T}}_{\mathrm{amb}}$ = 900, 950, 1000 K). The main objectives are to (1) compare the ignition characteristics of diesel/methanol with diesel/methane at different ${\mathrm{T}}_{\mathrm{amb}}$ , (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 ${\mathrm{T}}_{\mathrm{amb}}$ 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 ${\mathrm{T}}_{\mathrm{amb}}$ = 950 K. While the ignition response of methane to ${\mathrm{T}}_{\mathrm{amb}}$ is systematic and robust, the ${\mathrm{T}}_{\mathrm{amb}}$ 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 ${\mathrm{T}}_{\mathrm{amb}}$ = 1000 K, the lean ambient mixture autoignites before spray ignition while at ${\mathrm{T}}_{\mathrm{amb}}$ = 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.