The work aims to comprehensively reveal the adhesion-rebound dynamic behavior and the underlying fundamental physical mechanisms during the high-speed collision between nanoparticles and a solid surface. To achieve this goal, molecular dynamics (MD) simulations were systematically employed to accurately simulate the entire dynamic process of monodisperse SiO2 nanoparticles vertically impacting a polished 316L stainless steel surface. The individual and coupled effects of three key controlling parameters, namely impact velocity (ranging from 100 to 1 000 m/s), system temperature (varying from 300 to 1 200 K), and nanoparticle size (ranging from 5 to 15 nm in diameter), on the impact outcomes and interfacial interactions were quantitatively and systematically investigated. The simulation results revealed that SiO2 nanoparticles presented two distinct dynamic responses upon impact: stable adhesion and rebound. The entire collision process could be broadly categorized into five phases: 1) free approach, 2) acceleration, 3) deceleration and reverse acceleration, 4) post-rebound deceleration, and 5) equilibrium or final rebound. The transition between the two behavioral regimes was mainly governed by the critical impact velocity. Moreover, before being completely and stably adhered to the substrate surface, the nanoparticles commonly underwent a short period of sustained oscillatory motion, which vividly reflected the dynamic competition and energy balance between kinetic energy dissipation and interfacial surface attraction forces. When the impact velocity exceeded a critical rebound threshold, the coefficient of restitution showed a pronounced non-monotonic trend, increasing rapidly within the low-velocity range and then decreasing slowly at higher velocities. This non-monotonic variation clearly indicated a critical transition from elastic-dominated deformation to plastic-dominated deformation regimes. It was also directly observed that after high-velocity impacts, the nanoparticles underwent severe and permanent plastic deformation, which was convincingly evidenced by the irreversible shape change captured in the MD snapshots. However, the metal wall exhibited no noticeable deformation. An increase in system temperature effectively suppressed the rebound tendency of nanoparticles and promoted adhesion, which was attributed to enhanced atomic thermal vibrations and material thermal softening effects, both of which accelerated kinetic energy dissipation during the collision. As the nanoparticle size increased, the coefficient of restitution increased monotonically while the critical rebound velocity decreased correspondingly, demonstrating a significant and inherent size effect. This size-dependent behavior suggested that larger nanoparticles were more prone to rebound due to their lower surface-to-volume ratio and the relatively weakened effect of surface adhesion forces. Furthermore, the qualitative evolutionary trend described by the classical plastic impact model was in excellent quantitative agreement with the MD simulation results, confirming that this theoretical model could be reliably used to explain the dynamic impact behavior of nanoparticles on solid surfaces. Compared with microparticles, the impact dynamics of nanoparticles shared similarities in macroscopic trends, such as the existence of a rebound critical velocity and non-monotonic restitution coefficient. However, due to the prominent size effects, the force mechanisms and microscopic energy dissipation pathways were fundamentally different. This work not only elucidates the key state transitions and energy dissipation mechanisms during nanoparticle impacts but also provides a solid theoretical basis for optimizing micro-nano surface modification and nanocoating preparation processes in advanced industrial applications.
Key words
nanoparticles /
molecular dynamics /
particle impact /
coefficient of restitution /
critical rebound velocity /
surface modification
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Funding
National Natural Science Foundation of China (52176148)
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