1. Stability and cavitation of nanobubble: Insights from large-scale atomistic molecular dynamics simulations.
- Author
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Man, Viet Hoang, Li, Mai Suan, Derreumaux, Philippe, and Nguyen, Phuong H.
- Subjects
SIMULATION methods & models ,STARFISHES ,ULTRASONIC imaging ,CAVITATION ,VELOCITY ,MICROBUBBLE diagnosis ,FLUIDS - Abstract
We perform large-scale atomistic simulations of a system containing 12 × 10
6 atoms, comprising an oxygen gas-filled bubble immersed in water, to understand the 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 a constant temperature, constant pressure 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 that 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. [ABSTRACT FROM AUTHOR]- Published
- 2024
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