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.