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This is the dataset of a direct numerical simulation (DNS) of an ammonia/hydrogen flame in a turbulent channel flow interacting with a wall in a side-wall quenching configuration analyzed in:
Parsa Tamadonfar, Thorsten Zirwes, Aleksi Rintanen, Shervin Karimkashi, Ville Vuorinen, Andreas Kronenburg, Ossi Kaario, "Near-wall effects on pollutant formation in a premixed turbulent ammonia/hydrogen flame", Proceedings of the Combustion Institute, 42 (2026), 106594, https://doi.org/10.1016/j.proci.2026.106594
When using this dataset, please cite the paper above.
The dataset contains the following files:
- CaseDescription.pdf: Details of the computational setup
- simple_python_script.py: Minimal python script to extract information from the dataset
- dataset/: About 100GB of VTK files from the simulation. See description below.
The dataset contains slices through the 3D simulation domain at different times. The simulation time steps are given in the directory names (0.xxx seconds). Inside each time step, there are slices parallel to the bottom wall (cut_z_*) at different heights, slices perpendicular to the wall along the main flow direction (cut_y_*), including the domain from the bottom wall to the flame holder, the bottom wall patch itself (wa.vtp) and the instantaneous iso-surface of T = 1500 K, also cut above the flame holder. Each cut and iso-surface can be opened with ParaView. A python script for extracting the data is provided as well. The following fields are included:
The convective balance term div(rho*U*Y_k) term (kg/m3/s) for k = N2O, NO and NO2:
- Balance_conv_rho_U_N2O
- Balance_conv_rho_U_NO
- Balance_conv_rho_U_NO2
The diffusive balance term (kg/m3/s), including Fickian+Soret+correction flux, for N2O, NO and NO2:
- Balance_diffTotal_div_J_N2O
- Balance_diffTotal_div_J_NO
- Balance_diffTotal_div_J_NO2
The diffusive balance term (kg/m3/s), only for Soret diffusion, for N2O, NO and NO2:
- Balance_divThermoDiffusion_N2O
- Balance_divThermoDiffusion_NO
- Balance_divThermoDiffusion_NO2
The chemical balance term, i.e. reaction rate (kg/m3/s) for N2O, NO and NO2:
- Balance_reaction_N2O
- Balance_reaction_NO
- Balance_reaction_NO2
Species mass fractions for species k (kg/kg) ("k" means instantaneous mass fraction, "kMean" means time-averaged mass fraction and "kPrime2Mean" is the RMS value of the mass fraction of k):
- H
- H2
- H2Mean
- H2NN
- H2NO
- H2O
- H2O2
- H2O2Mean
- H2O2Prime2Mean
- H2OMean
- H2OPrime2Mean
- H2Prime2Mean
- HMean
- HNO
- HNO2
- HNOH
- HO2
- HO2Mean
- HO2Prime2Mean
- HONO
- HONO2
- HPrime2Mean
- N
- N2
- N2H2
- N2H3
- N2H4
- N2O
- N2OMean
- N2OPrime2Mean
- NH
- NH2
- NH2OH
- NH3
- NH3Mean
- NH3Prime2Mean
- NNH
- NO
- NO2
- NO2Mean
- NO2Prime2Mean
- NO3
- NOMean
- NOPrime2Mean
- O
- OMean
- OPrime2Mean
- O2
- O2Mean
- O2Prime2Mean
- OH
- OHMean
- OHPrime2Mean
Heat release rate (calculated with the absolute enthalpy) (W/m3):
Heat release rate (calculated with the enthalpy of formation) (W/m3):
Q-criterion (1/s^2):
Selected reaction rates from the Stangi et al. (2023) mechanism (kmol/m3/s), index starting at zero:
- R_115
- R_132
- R_139
- R_142
- R_143
- R_144
- R_146
- R_147
- R_148
- R_180
- R_187
- R_189
- R_190
- R_73
- R_75
- R_76
- R_78
- R_82
- R_84
- R_85
- R_88
- R_89
- R_90
Flame stretch based on H2O iso-surfaces (1/s):
Temperature (and its Mean and RMS) (K):
Wall heat flux (W/m2) - only specified on the wall patch (wa.vtp):
Reaction progress variables of H2O and T:
Curvature based on H2O and T iso-surfaces (note that curvature for T has the opposite sign) (1/m):
Magnitude of gradients of reaction progress variable (1/m):
One over the mean molecular weight of the mixture (mol/g):
Density (and its mean and RMS) (kg/m3):
- rho
- rhoMean
- rhoPrime2Mean
Flame displacement speed and its components (Fickian diffusion (normal+tangential), tangential diffusion, Soret diffusion, chemical source term and correction flux) (m/s):
- sd_Fick_H2O
- sd_Fick_tang_H2O
- sd_Soret_H2O
- sd_chem_H2O
- sd_corr_H2O
- sd_total = sd_Fick_H2O + sd_Soret_H2O + sd_chem_H2O + sd_corr_H2O
The normal Fickian diffusion component can be calculated from sd_normal = sd_Fick_H2O - sd_Fick_tang_H2O
Velocity (and its mean and rms) (m/s):
Normal vector of H2O and T fields:
Vorticity (1/s):
Additionally, the file T1500K_isoSurf_full.vtp contains a full isosurface of T=1500K across the whole channel height for visualization purposes.
The simulation was performed with the reaction mechanism from A. Stagni, S. Arunthanayothin, M. Dehue, O. Herbinet, F. Battin-Leclerc, P. Bréquigny, C. Mounaïm-Rousselle, T. Faravelli, "Low- and intermediate-temperature ammonia/hydrogen oxidation in a flow reactor: Experiments and a wide-range kinetic modeling", Chemical Engineering Journal, Volume 471, 2023. For more information, see CaseSetup.pdf.
The authors gratefully acknowledge the Gauss Centre for Supercomputing e.V. (www.gauss-centre.eu) for funding this project by providing computing time through the John von Neumann Institute for Computing (NIC) on the GCS Supercomputer JUWELS at Jülich Supercomputing Centre (JSC).
