Molecular-dynamics simulation of metastable phase states. Thermodynamic properties of Lennard-Jones system

Abstract

The method of molecular dynamics has been used to calculate the pressure, internal energy and isochoric heat capacity of the Lennard–Jones fluid for 209 states in the range of temperatures 0.35 ? kBT/? ? 2.0 and densities 0.001 ? ??3 ? 1.2. The array of data obtained, along with stable states, includes homogeneous metastable states (supersaturated vapor, superheated and supercooled liquid). Spinodals of supersaturated vapor and superheated liquid have been approximated. In a stable region the data obtained are compared with the results of previous papers.