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Updated: Nov 8, 2025

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Molecular dynamics simulation of shock-induced microscopic bubble collapse.

Shengpeng Zhan1, Haitao Duan, Lin Pan

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Molecular dynamics simulations reveal how bubble collapse under shock waves generates damaging micro-jets. Higher impact velocities intensify these effects, leading to increased ionization and potential phase changes in water.

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Area of Science:

  • Fluid dynamics
  • Materials science
  • Computational physics

Background:

  • Cavitation damage from bubble collapse impacts hydraulic machinery.
  • The precise dynamics of bubble collapse remain poorly understood.

Purpose of the Study:

  • To investigate microscopic bubble collapse dynamics using molecular dynamics simulations.
  • To analyze the effects of varying water molecule impact velocities on bubble collapse.

Main Methods:

  • Molecular dynamics (MD) simulations were employed.
  • Simulations focused on the compression and collapse of microscopic bubbles.
  • Water molecule impact velocities were systematically varied.

Main Results:

  • Higher impact velocities resulted in shorter bubble collapse times and faster micro-jets.
  • Micro-jets generated secondary water hammer shocks and increased shock pressure.
  • A water phase change to an ice-VII structure was observed at 1.0 km s-1.
  • Increased shock velocity led to higher ionization of water molecules.
  • Simulation results for the Hugoniot curve aligned well with experimental data.

Conclusions:

  • Molecular dynamics simulations provide valuable insights into bubble collapse phenomena.
  • Shock-induced bubble collapse significantly enhances water molecule chemical activity and ionization.
  • The study validates MD simulations against experimental data for shock wave phenomena.