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| Structure and Molecular Dynamics Simulation of HAN Based ECSP Gel Model |
| Received:December 28, 2023 Revised:January 29, 2024 |
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| DOI：10.7643/issn.1672-9242.2024.02.004 |
| KeyWord:electrically controlled solid propellants hydroxylamine nitrate polyvinyl alcohol gel model molecular dynamics simulation mechanical property electrostatic potential |
| Author | Institution |
| LI Men |
National Demonstration Center for Experimental Ammunition Support and Safety Evaluation Education, Key Laboratory of Ammunition Support and Safety Evaluation, Army Engineering University of PLA, Hebei Shijiazhuang , China |
| LI Tianpeng |
National Demonstration Center for Experimental Ammunition Support and Safety Evaluation Education, Key Laboratory of Ammunition Support and Safety Evaluation, Army Engineering University of PLA, Hebei Shijiazhuang , China |
| GUO Aiqiang |
National Demonstration Center for Experimental Ammunition Support and Safety Evaluation Education, Key Laboratory of Ammunition Support and Safety Evaluation, Army Engineering University of PLA, Hebei Shijiazhuang , China |
| LIU Jianguo |
63870 Troops of PLA, Shaanxi Huayin , China |
| GAO Xinbao |
National Demonstration Center for Experimental Ammunition Support and Safety Evaluation Education, Key Laboratory of Ammunition Support and Safety Evaluation, Army Engineering University of PLA, Hebei Shijiazhuang , China |
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| Abstract: |
| The work aims to simulate and calculate the performance parameters of hydroxylamine nitrate (HAN) based electrically controlled solid propellants (ECSP) from a microscopic molecular perspective. Optimization and stability analysis were carried out to the two possible configurations of HAN molecules with molecular surface electrostatic potential (ESP). The stable molecular configuration of polyvinyl alcohol (PVA) was obtained through vacuum aperiodic molecular dynamics simulation, and the gel model was constructed with the main components of HAN based ECSP in a certain proportion. More accurate gel model topology file was generated based on Restrained Electrostatic Potential (RESP) charge, and molecular dynamics simulation, model stability analysis and model parameter calculation of gel model were carried out. The periodic fluctuation of the relative average value of the total energy of the gel model did not exceed 7%. Due to the significant weakening of the diffusion coefficient of H2O molecules encapsulated in the three-dimensional PVA chain, hydrogen bond analysis and radial distribution function indicated that hydrogen bond lengths were mainly distributed around 0.282 6 nm, with fewer hydrogen bonds between PVA and H2O, and more hydrogen bonds between H2O and HAN, H2O and H2O. The model density was 1.405 g/cm3, which was highly consistent with the experimental values. At 283 K, 293 K and 303 K, the tensile modulus of ECSP gel model decreased in turn, and the shear modulus firstly increased and then decreased. The tensile modulus and shear modulus of ECSP gel model increased at 15 K/600 ps cooling rate. The ambient temperature during the cooling process after the preparation of ECSP should not be too high, as it can easily cause a rapid decline in the mechanical properties of ECSP. Rapid cooling after ECSP preparation can improve the mechanical properties of ECSP. |
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