Heat release surrogates for NH₃/H₂/N₂–air premixed flames

The present study investigates the performance of NH, NH₂, O-atom, and H-atom as heat release rate (HRR) surrogates for NH₃/H₂/N₂–air premixed flame through simulations. The simulations are conducted across different pressures, reactant inlet temperatures, fuel blend compositions, and equivalence ratios. Cantera is used to simulate one-dimensional (1D) freely propagating flames to investigate the spatial correlations of the species with the HRR. PeleLMeX, a low-Mach direct numerical simulation (DNS) code with Adaptive Mesh Refinement (AMR), is used to simulate two-dimensional (2D) flame-vortex interactions to investigate the temporal correlations including stretch effects. Three different mechanisms (Jiang et al. 2020; Glarborg et al. 2018; Okafor et al. 2018) were considered in the 1D flame simulations, whereas only the Jiang mechanism was considered in the flame-vortex simulations. The HRR surrogate performance for the 2D flames is evaluated at two different locations: (1) the centerline and (2) the flame cusp. The cusp is defined as the region in the flame front with the greatest curvature and the centerline encounters the highest tangential strain rate. The 1D flame results suggest that, although there is not uniformly good spatial correlation for HRR across all flame conditions, NH is the best overall as a HRR surrogate for laminar flames. The 2D flame results, however, suggest that O-atom and H-atom have satisfactory temporal correlations at different conditions—the former for rich flames, the latter for high-pressure flames. Furthermore, these simulations provide guidance to experimental measurements of surrogate HRR markers in unsteady multi-dimensional flames using laser diagnostics to detect species such as NH, O-atom, and H-atom.. Authors: Hardaya, Adi P. [Texas A&M Univ., Kingsville, TX (United States)] (ORCID:0000000337319982); Kulatilaka, Waruna D. [Texas A&M Univ., Kingsville, TX (United States)] (ORCID:0000000347248540); Soriano, Bruno S. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)] (ORCID:0000000331566499); Chen, Jacqueline H. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)]. DOE Contract: NA0003525. Subjects: Ammonia; Heat release rate surrogate; Hydrogen; PeleLMeX; Premixed flames