Direct Calculation of the Excess Free Energy of the Dense Lennard-Jones Fluid

Abstract

The excess free energy of the Lennard-Jones fluid near its triple point was calculated with a nonlinear thermodynamic integration method directly from an ideal gas reference state and is found to be in good agreement with earlier calculations. The effect of the truncation of the inner core on the computed free energy was also examined.

Key Words:

• Free energy
• Monte Carlo computer simulation
• Lennard-Jones fluid
• nonlinear thermodynamic integration