Chemical Kinetic Model Development
Introduction
Based on the results of quantum chemical calculations and molecular dynamics simulations, our research group is also committed to constructing reaction kinetics mechanisms for various fuels and propellants. These models can not only predict combustion behavior under different conditions but also guide experimental design and process optimization, which is of significant guidance for the development of new clean combustion technologies.
Base Model Development
The base kinetic model is the key to understanding the combustion process, and more the basis for developing combustion models for large system molecules. One of our focuses is to develop the kinetic models for the C/H/O/N system through experimental and theoretical analysis.
Fig. 1. The base model development (a)reaction scheme of combustion chemistry of ammonia (NH3) and nitrogen-containing fuel (Fuel-N) (Y. Li, S.M. Sarathy. Int. J. Hydrogen. Energ. 45 (2020) 23624-23637.), (b)model validation-effect of equivalence ratio on dimethylformamide (DMF) ignition delay time (X. Bai, Y. Li*, et al. Fuel 353 (2023).), (c)flux analyses for 1-butyne at the condition of φ = 2.0, T =730K and p =10 bar. (X. Bai, Y. Li*, et al. Combustion and Flame 259 (2024) 113178.)
Hydrazine Propellants Model Development
Hydrazine propellant is a self-igniting liquid propellant with hydrazine as the fuel and nitro as the oxidizer. This type of propellant can realize self-ignition through the release of energy by the chemical reaction after the contact between the fuel and the oxidizer, which is more reliable in terms of ignition, has a higher thrust-to-weight ratio of the propellant, and can realize repeated start-ups for many times.The development of hydrazine propellants kinetic models is also one of the research focuses of our group, and good progress has been made.
Fig. 2. Experimental and model predicted ignition delay time (a) and flux analysis of UDMH at 5 bar with different equivalence ratios and temperatures (b), the pure numbers are the reaction fluxes at 1050 K (black), 1250 K (red) and 1450 K (blue) for the equivalence ratio of 0.5, the numbers in red box and the numbers in red background are the reaction fluxes at 1250 K for equivalence ratios of 1.0 and 2.0, respectively. (On working)
Solid Propellants Model Development
Solid propellants are widely used in rocket engines and missiles as a main fuel sourse. Our group is also currently focusing on the construction of kinetic model for solid propellant combustion and exploring key technological solutions for solid-liquid-gas three-phase coupling, with a view to predicting its performance and optimizing its design.
Fig. 3. Sensitivity analysis of the full formulation of NEPE propellants. (On working)