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Molecular Dynamics Study of the Nucleation of Bubble

Abstract

In this paper the effect of internal degrees of freedom on the limit of metastability is analyzed by the Molecular Dynamics (MD) method. Oxygen is assumed as the liquid and oxygen molecules are assumed as both monatomic and diatomic molecules. The Lennard{Jones (LJ) potential is used as the intermolecular potential for monatomic molecules and 2 Center Lennard{Jones (2CLJ) potential is used as the intermolecular potential for diatomic molecules. These parameters are determined so that the averaged potentials of the respective molecules are consistent with each other. Simulations are performed at various states and an Equation of State (EOS) of each liquid is obtained. The spinodal lines obtained from the respective EOSs are compared with each other and the effect of molecular orientation in diatomic liquid on the thermodynamic limit of metastability is investigated. Moreover, the kinetic limit of metastability is also investigated and the difference between the monatomic and diatomic liquid oxygen is analyzed

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