铝纳米颗粒在CL-20爆轰气氛中后燃反应的分子动力学模拟

doi:10.12382/bgxb.2025.0439

摘要/Abstract

摘要：

为研究纳米铝颗粒在含铝炸药爆轰产物气氛中的后燃反应机理,采用反应力场ReaxFF-lg结合反应分子动力学方法,模拟了10nm ANP在CL-20主要爆轰产物(CO₂、H₂O、CO和N₂)构成的高温高压环境中(2500~3500K)的燃烧过程,从原子尺度揭示其在多组分氧化性气氛中的反应机制。结果表明,随温度升高,H—Al和H—C键生成量减少,说明高温不利于氢相关稳定结构的形成;CO₂的产物比例是决定爆温的关键因素,且在2500~3500K范围内,CO₂比H₂O具有更强的反应活性,在促进铝氧化和能量释放中起主导作用。所以,提高爆轰产物中CO₂的比例,有助于调控爆温并提升ANP的燃烧效率,从而实现更充分的能量释放。为高威力炸药配方的科学设计提供了理论参考。

关键词: 含铝炸药, 铝纳米颗粒, 后燃反应, ReaxFF反应力场, 分子动力学

Abstract:

The afterburning reaction mechanisms of aluminum nanoparticles (ANPs) in the detonation product atmosphere of aluminized explosives are studied using the ReaxFF-lg reactive force field alongside reactive molecular dynamics (MD) simulations. The combustion process of a 10nm ANP is simulated in a high-temperature and high-pressure environment (2500~3500K) containing the principal detonation products of CL-20 (CO₂, H₂O, CO, and N₂), revealing the reaction mechanism of ANP in a multi-component oxidizing atmosphere at the atomic scale. Results indicate that the formation of H—Al and H—C bonds decreases as the temperature rises, which indicates that the elevated temperatures are not conducive to the creation of hydrogen-related stable structures. Additionally, the proportion of CO₂ among detonation products emerges as the primary determinant of detonation temperature. CO₂ demonstrates greater reactivity than H₂O and plays a pivotal role in promoting the oxidation of aluminum oxidation and the release of energy within the range of 2500~3500K. Thus, increasing the content of CO₂ in detonation products can effectively regulate detonation temperature and boost the combustion efficiency of ANPs, enabling more complete energy release. These findings offer a theoretical foundation for designing high-performance aluminized explosive formulations.

Key words: aluminized explosive, aluminum nanoparticle, afterburning reaction, ReaxFF reactive force field, molecular dynamics

钟浩元, 宋清官, 姜胜利, 张蕾, 庞思平. 铝纳米颗粒在CL-20爆轰气氛中后燃反应的分子动力学模拟[J]. 兵工学报, 2025, 46(10): 250439-.

ZHONG Haoyuan, SONG Qingguansong, JIANG Shengli, ZHANG Lei, PANG Siping. Molecular Dynamics Simulation of Afterburning Reactions of Aluminum Nanoparticles in the Detonation Product Atmosphere of CL-20[J]. Acta Armamentarii, 2025, 46(10): 250439-.

图/表 8

图1 模型构建与反应过程示意图

Fig.1 Schematic diagram of model construction and reaction process

图2 ANP模型在CL-20爆轰气氛中的半剖结构示意图

Fig.2 Schematic half-section of ANP model in a CL-20 detonation atmosphere

图3 不同加载温度下分子数量随时间的演化

Fig.3 Evolution of the number of molecules over time at different temperatures

图4 不同温度下主要化学键数量随时间的演化

Fig.4 Evolution of major chemical bonds over time at different temperatures

表1 CL-20爆轰产物消耗比例

Table 1 Consumption ratios of CL-20 detonation products at different temperatures

温度/K	R_CO/%	R_CO₂/%	R_H₂O/%	R_N₂/%
2500	14.14	32.93	21.55	0.66
3000	14.22	38.09	25.86	0.65
3500	10.20	43.43	31.55	0.63

图5 3500K下CO2与Al、H2O与Al的反应机制

Fig.5 Reaction mechanisms of CO2 with Al and H2O with Al at 3500K

图6 不同温度下H、HO、H2的数量随时间的演化

Fig.6 Evolution of H, HO, and H2 species over time at different temperatures

图7 ANP在升温与恒温反应阶段的半剖结构演化示意图

Fig.7 Snapshots of ANP during the temperature rise and constant-temperature reaction stages

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