Nonequilibrium Molecular Dynamics Simulation of Nanobubble Growth and Annihilation in Liquid Water

YJ Mao and YW Zhang, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 17, 79-91 (2013).

DOI: 10.1080/15567265.2012.760692

The objective of this article is to investigate nanosized bubble growth and annihilation processes in liquid water via nonequilibrium molecular dynamics (MD) simulation and compare the results with that obtained from the Rayleigh-Plesset equation. The TIP3P potential model is chosen to describe the structure of the water molecule. The SHAKE algorithm is used to hold two O-H bonds and H-O-H angle as rigid, and a harmonic bond style and a Charmm angle style are applied. The results show that the hydrodynamic model based on the Rayleigh-Plesset equation is not valid for predicting nanosized bubble growth and annihilation in liquid water.

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