Thermal and caloric equations of state for stable and metastable Lennard-Jones fluids: I. Molecular-dynamics simulations

The method of molecular dynamics has been used to calculate the pressure, internal energy and isochoric heat capacity of the Lennard–Jones fluid for 208 states in the range of temperatures 0.35 ≤ kBT/ɛ ≤ 2.0 and densities 0.001 ≤ ρσ3 ≤ 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. The behavior of thermodynamic properties of the fluid in the event of homogeneity disturbance and formation of micro-heterogeneous (“two-phase”) states has been considered.