Molecular simulation study of the stabilization process of NEPE propellant

In this reported study, the density functional theory(DFT) was used at the(U)B3LYP/6-311G(d,p) level to investigate the stabilization process of the nitrate ester plasticized polyether propellant(NEPE). Molecular simulations were conducted of the reaction that generates NO_(2), the autocatalytic and aging reaction triggered by the NO_(2), and the nitrogen dioxide absorption reaction of the stabilizers during the propellent stabilization process. These simulations were derived using the transition-state theory(TST)and variational transition-state theory(VTST). The simulation results suggested that the stabilization of the NEPE propellant consisted of three stages. First, heat and NO_(2) were generated during the denitrification reaction of nitroglycerine(NG) and 1,2,4-butanetriol trinitrate(BTTN) in the NEPE propellant.Second, nitroso products were generated by the reactions of N-Methyl-4-nitroaniline(MNA) and 2-nitrodiphenylamine(2NDPA) with NO_(2). Third, the stabilizers were exhausted and the autocatalytic reaction of NG and BTTN and the aging reaction of polyethylene glycol(PEG) were triggered by the heat and NO_(2)generated in the first stage. By comparing the energy barriers of the various reactions, it was found that the NO_(2)generated from the denitrification reaction significantly reduced the reaction energy barrier to 105.56-126.32 kJ/mol, also increased the reaction rate constant, and decreased the thermal stability and energetic properties of the NEPE propellant. In addition, the NO_(2)also weakened the mechanical properties of the NEPE propellant by attacking the-CH2groups and the O atoms in the PEG molecular chain. The energy barriers of the reactions of MNA and 2NDPA with NO_(2)(94.61-133.61 k J/mol) were lower than those of the autocatalytic and decomposition reactions of NG, BTTN, and the aging reactions of PEG(160.30-279.46 kJ/mol). This indicated that, by eliminating NO_(2), the stabilizer in the NEPE propellant can effectively prevent NO_(2)from reacting with the NG, BTTN, and PEG in the NEPE propellant. Consequently, this would help maintain the energy and mechanical properties of the NEPE propellant, thereby improving its thermal stability.

Research on the influences of confining pressure and strain rate on NEPE propellant:Experimental assessment and constitutive model

In order to study the influences of confining pressure and strain rate on the mechanical properties of the Nitrate Ester Plasticized Polyether(NEPE)propellant,uniaxial tensile tests were conducted using the selfmade confining pressure system and material testing machine.The stress-strain responses of the NEPE propellant under different confining pressure conditions and strain rates were obtained and analyzed.The results show that confining pressure and strain rate have a remarkably influence on the mechanical responses of the NEPE propellant.As confining pressure increases(from 0 to 5.4 MPa),the maximum tensile stress and ultimate strain increase gradually.With the coupled effects of confining pressure and strain rate,the value of the maximum tensile stress and ultimate strain at 5.4 MPa and 0.0667 s^(-1)is 2.03 times and 2.19 times of their values under 0 MPa and 0.00333 s^(-1),respectively.Afterwards,the influence mechanism of confining pressure on the NEPE propellant was analyzed.Finally,based on the viscoelastic theory and continuous damage theory,a nonlinear constitutive model considering confining pressure and strain rate was developed.The damage was considered to be rate-dependent and pressuredependent.The constitutive model was validated by comparing experimental data with predictions of the constitutive model.The whole maximum stress errors of the model predictions are lower than 4%and the corresponding strain errors are lower than 7%.The results show that confining pressure can suppress the damage initiation and evolution of the NEPE propellant and the nonlinear constitutive model can describe the mechanical responses of the NEPE propellant under various confining pressure conditions and strain rates.This research can lay a theoretical foundation for analyzing the structural integrity of propellant grain accurately under working pressure loading.

Investigation of high rate mechanical flow followed by ignition for high-energy propellant under dynamic extrusion loading

Investigating the ignition response of nitrate ester plasticized polyether(NEPE) propellant under dynamic extrusion loading is of great significant at least for two cases. Firstly, it helps to understand the mechanism and conditions of unwanted ignition inside charged propellant under accident stimulus.Secondly, evaluates the risk of a shell crevice in a solid rocket motor(SRM) under a falling or overturning scene. In the present study, an innovative visual crevice extrusion experiment is designed using a dropweight apparatus. The dynamic responses of NEPE propellant during extrusion loading, including compaction and compression, rapid shear flow into the crevice, stress concentration, and ignition reaction, have been firstly observed using a high-performance high-speed camera. The ignition reaction is observed in the triangular region of the NEPE propellant sample above the crevice when the drop weight velocity was 1.90 m/s. Based on the user material subroutine interface UMAT provided by finite element software LS-DYNA, a viscoelastic-plastic model and dual ignition criterion related to plastic shear dissipation are developed and applied to the local ignition response analysis under crevice extrusion conditions. The stress concentration occurs in the crevice location of the propellant sample, the shear stress is relatively large, the effective plastic work is relatively large, and the ignition reaction is easy to occur. When the sample thickness decreases from 5 mm to 2.5 mm, the shear stress increases from 22.3 MPa to 28.6 MPa, the critical value of effective plastic work required for ignition is shortened from 1280 μs to 730 μs, and the triangular area is easily triggering an ignition reaction. The propellant sample with a small thickness is more likely to stress concentration, resulting in large shear stress and effective work, triggering an ignition reaction.