Article Dans Une Revue The Journal of Chemical Physics Année : 2024

Stability and Cavitation of Nanobubble: Insights from Large-Scale Atomistic Molecular Dynamics Simulations

Résumé

We perform large-scale atomistic simulations of a system containing 12 million atoms, comprising an oxygen gas-filled bubble immersed in water, to understand stability and cavitation induced by ultrasound. First, we propose a method to construct a bubble/water system. For a given bubble radius, the pressure inside the bubble is estimated using the Young-Laplace equation. Then, this pressure is used as a reference for an NPT simulation of an oxygen system, enabling us to extract a sphere of oxygen gas and place it into a cavity within an equilibrated water box. This ensures the Young-Laplace equation is satisfied and the bubble is stable in water. Second, this stable bubble is used for ultrasound-induced cavitation simulations. We demonstrate that under weak ultrasound excitation, the bubble undergoes stable cavitation, revealing various fluid velocity patterns, including the first-order velocity field and microstreaming. These fluid patterns emerge around the bubble on a nanometer scale within a few nanoseconds, a phenomenon challenging to observe experimentally. With stronger ultrasound intensities, the bubble expands significantly and then collapses violently. The gas core of the collapsed bubble, measuring 3-4 nm, exhibits starfish shapes with temperatures around 1500 K and pressures around 6000 bar. The simulation results are compared with those from Rayleigh-Plesset equation modeling, showing good agreement. Our simulations provide insights into the stability and cavitation of nanosized bubbles.
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lundi 7 avril 2025
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Dates et versions

hal-04779096 , version 1 (12-11-2024)

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Viet Hoang, Mai Suan Li, Philippe Derreumaux, Phuong H Nguyen. Stability and Cavitation of Nanobubble: Insights from Large-Scale Atomistic Molecular Dynamics Simulations. The Journal of Chemical Physics, 2024, 161 (13), pp.134503. ⟨10.1063/5.0230903⟩. ⟨hal-04779096⟩
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