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Currently, thermal power plants operating on hydrocarbon fuels (gas, fuel oil, peat, shale, etc.) are one of the main sources of electricity. An effective and promising method for suppressing harmful emissions (NOx, carbon oxides, soot) from the combustion of fossil fuels is the injection of steam into the combustion chamber. The influence of various mathematical submodels was studied on the accuracy of the numerical simulation of the process of n-heptane combustion in a laboratory burner with steam additive to the reaction zone as a promising chemical engineering method for the disposal of substandard liquid fuels and combustible waste with the production of thermal energy. The problem was solved in a three-dimensional stationary formulation. Systematic verification of these submodels, and a comparison of the results of the calculation with the experimental data obtained were carried out. The comparison with the experimental data was carried out for gas components and temperature distribution at the burner outlet; high agreement of the results was achieved. Optimal submodels of the methodology for calculating the process of fuel combustion in a jet of steam were determined. The best agreement with the experiment data was obtained using the EDC model in combination with a mechanism consisting of 60 components and 305 elementary reactions. More correct simulation results were obtained using the RSM turbulence model and the DO radiation model.