Abstract
The reaction of CH2O and NO2 plays an important role in the combustion of double-base propellants, the mechanism about the influence of PbO (SnO) on this reaction is still unclear. In this paper, we obtained the product PbCH2O2 (SnCH2O2) through DFT calculations. After wavefunction analysis (MBO, LMOs, ESP et al.), we not only deeply understood the properties of PbCH2O2 (SnCH2O2), but also realized that the introduction of heavy metals (Pb, Sn) will greatly increase the van der Waals interaction and electrostatic interaction. The calculations of reaction thermodynamics and reaction kinetics indicated that PbO (SnO) can obviously reduce the Gibbs free energy barrier and increase the reaction rate. The burning rate shown the positive correlation with the results of thermodynamics and kinetics. The analysis of the combustion residue showed that the elemental Pb (Sn) produced on the surface, which may be related to the further decomposition of PbCHO2 (SnCHO2) and also reveal a transformation cycle of PbO(SnO)-Pb(Sn). The RSFT-IR analysis of the double-base absorbent powder not only proved that the existence of PbO (SnO) could reduce the decomposition temperature of the absorbent, but also indicated that the existence of PbCH2O2 (SnCH2O2) and PbNO2 (SnNO2). Combining with the theoretical calculations and experiments, we established a reaction process about the cyclic catalysis of PbO (SnO) in double-base propellants. And more importantly, the effect of the metals with higher density and larger radius in double-base propellants deserves more attention.
Published Version
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