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通过平衡分子动力学模拟研究涂覆有硝化纤维素/乙醇/乙醚分子的铝纳米颗粒的燃烧

Combustion of Al Nanoparticles Coated with Nitrocellulose/Ethanol/Ether Molecules by Equilibrium Molecular Dynamics Simulations.

作者信息

Chu Yue, Wang Lei, Liu Pingan, Sui Penghua

机构信息

Harbin Engineering University, Harbin 150001, China.

Key Laboratory of Dual Dielectric Power Technology, Hebei Hanguang Industry Co. Ltd., Handan 432000, China.

出版信息

ACS Omega. 2023 Aug 28;8(36):32712-32728. doi: 10.1021/acsomega.3c03547. eCollection 2023 Sep 12.

DOI:10.1021/acsomega.3c03547
PMID:37720782
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10500689/
Abstract

Al nanoparticles (ANPs) have high reactivity, but they are easily inactivated by external oxidants. To improve their surface properties, we coat ANPs with a nitrocellulose (NC)/ethanol/ether solution. Comparative discussions are raised from the coating to the combustion process. Our results show that NC/ethanol/ether forms a dense coating layer on the surface of annealed ANPs and passivates ANPs through physical and chemical adsorption. The coating layer can block the contact between the active Al atoms and O molecules at low temperatures. In the ignition phase, the NC/ethanol/ether coating layer can increase the density of the O molecules around the ANPs and the surface temperature of ANPs. At the end of the ignition phase, the number of O atoms adsorbed on the surface of NC/ethanol/ether coating-passivated ANPs (csANPs) and NC/ethanol/ether coating-annealed ANPs (cANPs) increased by about 60 and 50%, respectively, compared with passivated ANPs (sANPs). Since the desorption and diffusion of the coating layer will expose more reaction sites, ANPs have a shorter ignition delay and a lower ignition temperature. According to the change in atomic displacement, the combustion stage can be divided into three stages: surface oxidation/core melting diffusion, combustion inward propagation, and uniform combustion. The decomposition of NC molecules can increase the combustion speed, combustion time, and efficiency of ANPs. Such improvement will enable ANPs to obtain better storage and combustion performance and play a stronger role in the field of energetic materials.

摘要

铝纳米颗粒（ANPs）具有高反应活性，但容易被外部氧化剂灭活。为了改善其表面性质，我们用硝化纤维素（NC）/乙醇/乙醚溶液包覆ANPs。从包覆到燃烧过程进行了对比讨论。我们的结果表明，NC/乙醇/乙醚在退火后的ANPs表面形成致密的包覆层，并通过物理和化学吸附使ANPs钝化。该包覆层在低温下可阻断活性Al原子与O分子之间的接触。在点火阶段，NC/乙醇/乙醚包覆层可增加ANPs周围O分子的密度以及ANPs的表面温度。在点火阶段结束时，与钝化的ANPs（sANPs）相比，NC/乙醇/乙醚包覆钝化的ANPs（csANPs）和NC/乙醇/乙醚包覆退火的ANPs（cANPs）表面吸附的O原子数量分别增加了约60%和50%。由于包覆层的解吸和扩散会暴露出更多的反应位点，ANPs的点火延迟更短，点火温度更低。根据原子位移的变化，燃烧阶段可分为三个阶段：表面氧化/核心熔化扩散、燃烧向内传播和均匀燃烧。NC分子的分解可提高ANPs的燃烧速度、燃烧时间和效率。这种改进将使ANPs获得更好的储存和燃烧性能，并在含能材料领域发挥更强的作用。

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