Thermodynamic properties of fluid oxygen from the SSR-MPA potential

Abstract

Abstract Heinemann, D., Ripke, M. and Lucas, K., 1993. Thermodynamic properties of fluid oxygen from the SSR-MPA potential. Fluid Phase Equilibria, 86: 15-25 p] The thermophysical properties of gaseous and liquid oxygen are calculated from an effective potential function including two-centre site-site repulsion, two- and three-body dispersion forces, and the electrostatic and induction interactions arising from the quadru-pole moment. Additionally, quantum corrections are included in the calculation of the dense fluid properties. The potential parameters are adjusted to the experimental second virial and Joule-Thomson coefficients, and to a few liquid pressures between 100 and 130 K. The potential function determined from this very small number of experimental data is used to predict the thermophysical properties of oxygen over a large region of states. The gas data, i.e. Joule-Thomson coefficients as well as second and third virial coefficients, are computed from this potential using an efficient non-product integration formula for multidimensional integrals. In the dense gaseous and liquid range, Monte Carlo simulation provides pressures and internal energies. When first-order quantum corrections are included, the overall accuracy of the computed properties is very satisfactory.