Kinetic singularities at transition points from equilibrium to metastable states of the Lennard-Jones particle system

The equilibrium and metastable states of the Lennard-Jones vapor, liquid, and crystal, are studied in the vicinity of the phase transition points. Vapor-liquid, liquid-vapor, liquid-crystal, and crystal-liquid transitions are modeled within the molecular dynamics method. As a research tool, a four-point correlation function is used for the qualitative detection of collective motions of atoms in the equilibrium and metastable states. We use its modification, a correlation coefficient, and find singularities at the transition from equilibrium to metastable states. The nature of these changes, as precursors of nucleation, is discussed. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

The equilibrium and metastable states of the Lennard-Jones vapor, liquid, and crystal near phase transition points were studied, with transitions modeled using molecular dynamics. A four-point correlation function and its correlation coefficient were used to qualitatively detect collective motions of atoms in these states, revealing singularities at the transition from equilibrium to metastable states, which are discussed as precursors of nucleation.