MOLECULAR-DYNAMICS SIMULATION OF PVT PROPERTIES OF GEOLOGICAL FLUIDS AND A GENERAL EQUATION OF STATE OF NONPOLAR AND WEAKLY POLAR GASES UP TO 2000-K AND 20,000 BAR

The PVT properties of CH4 from 30-360 cm3 mol and roughly from 273-2000 K and from 100-20,000 bar have been simulated by molecular dynamics using Lennard-Jones potentials. The simulated results compare with data within 1.5% in volume. Using these simulated values and experimental PVT data, an equation of state (EOS) was developed. Because of the choice of potential, a simple scaling generalizes the EOS to predict the supercritical PVT properties of CO2, N2, CO, H2, O2, and Cl2 within an average error of about 1.5%.