In the field of ocean engineering, cavitation is widespread, for the study of cavitation nuclei transient characteristics in
cavitation inception, we applied theoretical analysis and molecular dynamics (MD) simulation to study Lennard-Jones
(L-J) fluid with different initial cavitation nuclei under the NVT-constant ensemble in this manuscript. The results
showed that in cavitation inception, due to the decrease of liquid local pressure, the liquid molecules would enter the
cavitation nuclei, which contributed to the growth of cavitation nuclei. By using molecular potential energy, it was
found that the molecular potential energy was higher in cavitation nuclei part, while the liquid molecular potential
energy changes greatly at the beginning of the cavitation nuclei growth. The density of the liquid and the surface layer
changes more obvious, but density of vapor in the bubble changes inconspicuously. With the growth of cavitation
nuclei, the RDF peak intensity increased, the peak width narrowed and the first valley moved inner. When cavitation
nuclei initial size reduced, the peak intensity reduced, the corresponding rbin increased. With the decrease of the initial
cavitation nuclei, the system pressure and total energy achieved a balance longer, and correspondingly, they were smaller.
In addition, at the beginning of the cavitation nuclei growth, the total energy and system pressure changed greatly.
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