Combustion of aluminum nanoparticles (AlNPs) has long been investigated experimentally because of their use in various energetic formulations for propellants and explosives. But the limited spatiotemporal resolution in experiments, in particular, makes it challenging to explore the microstructural evolution of AlNP oxidation and associated mechanisms. Here, we perform large-scale reactive molecular dynamics simulations to study the structural evolution of AlNPs with a 2–4 nm thick oxide shell in an oxygen environment. We find the temporal hollowing processes of AlNPs for both symmetrical and asymmetrical oxidations, in which the morphological evolution can be understood by a discrepant electric field and temperature distributions for different systems. In the early time, core aluminum atoms experience a fast reaction with an oxide shell. Environmental oxygen does not react with AlNPs until the surface O/Al ratio decreases to ∼1.2. Moreover, based on our simulation results, previous experimental data agree well with the proposed model, which can well describe the relationship between combustion efficiency and oxide shell thickness, confirming that the oxide shell promotes rather than hinders the combustion of AlNPs. The molecular insights obtained here would be significant for understanding the underlying mechanism and further modeling of AlNP combustion.

Micro-ejecta, an instability growth process, occurs at metal/vacuum or metal/gas interface when compressed shock wave releases from the free surface that contains surface defects. We present molecular dynamics (MD) simulations to investigate the ejecta production from tin surface shocked by supported and unsupported waves with pressures ranging from 8.5 to 60.8 GPa. It is found that the loading waveforms have little effect on spike velocity while remarkably affect the bubble velocity. The bubble velocity of unsupported shock loading remains nonzero constant value at late time as observed in experiments. Besides, the time evolution of ejected mass in the simulations is compared with the recently developed ejecta source model, indicating the suppressed ejection of unmelted or partial melted materials. Moreover, different reference positions are chosen to characterize the amount of ejecta under different loading waveforms. Compared with supported shock case, the ejected mass of unsupported shock case saturates at lower pressure. Through the analysis on unloading path, we find that the temperature of tin sample increases quickly from tensile stress state to zero pressure state, resulting in the melting of bulk tin under decaying shock. Thus, the unsupported wave loading exhibits a lower threshold pressure causing the solid-liquid phase transition on shock release than the supported shock loading.

Owing to the unique properties of aluminum nanoparticles, these nanoadditives show promise in improving the combustion performance of traditional hydrocarbon fuels. Here, the ignition and combustion processes of the simplest hydrocarbon, methane, with the addition of aluminum nanoparticles, were investigated using ReaxFF molecular dynamics simulations. The oxidation of the initially unoxidized aluminum nanoparticles is a microexplosive violent combustion process. The simulation results revealed that the presence of such aluminum nanoparticles reduces the ignition delay of methane and improves its combustion efficiency. The activation energy of methane dissociation is significantly reduced by ∼47% in the presence of aluminum nanoparticles compared to the pure methane system. It is found that the mechanism of this combustion enhancement is from the significant increase in the number of atomic oxygen with the addition of aluminum nanoparticles, which accounts for the decomposition of methane by more than 60%. Moreover, the formation of atomic oxygen is mainly caused by the instability of low-coordination atoms on the surface of the Al x O y cluster. Further simulations of aluminum particles with oxide shells show that such particles can also promote the production of atomic oxygen to a small extent. It is believed that the findings presented here provide an important perspective on understanding the influence of aluminum nanoparticles on the combustion of hydrocarbon fuels at an atomic scale, and have an instructive significance in improving combustion efficiency.

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The interaction of shock-induced ejecta with gas beyond the free surface is a critical unsolved issue and being investigated broadly. Using models containing micrometer-sized gas environments, we perform molecular dynamics simulations to investigate the coupling interactions of surrounding gases with ejecta from shock-loaded tin surface. Ejected microjets experience progressively aggravated deceleration with increasing gas density, and particle flows ahead of jet tips are suppressed. Despite the drag effect, the primary fragmentation process is yet intrinsically dominated by a velocity gradient. The continuous interaction between ejecta and gas leads to the progressive formation of transmitted shock waves in background gases, which is jointly determined by ejecta velocity and thermophysical properties of gas. Meanwhile, a mixing layer between ejecta and gas is directly observed, leading to discrepant mass distributions of ejecta along shock direction. With increasing gas density, the volume density tends to rise in the mixing zone while the zone thickness decreases. Further, with the presence of gases, the size distribution of ejected particles is altered with an outstanding feature of enhanced formation of atomic particles. It is found that the stripping effect of gas dominates the growth of ejecta clusters in the transport process. The stripped particles strongly couple and flow with compressed gas, accompanied by recombination into subsequent clusters. As the gas density increases, both formation and annihilation of atomic particles are promoted. The revealed peculiarities provide microscopic views of ejecta interaction with ambient gas, which would further the understanding of gas effects on the breakup and transport of ejected particles.