(205f) Liquid Structures and Thermodynamic Properties of Lennard-Jones Mixtures

The liquid structure of Lennard-Jones fluids and their mixtures near or in the supercritical region is investigated by means of large-scale Monte Carlo calculations. Various kinds of properties are calculated to study the structure of supercritical fluids in relation to density and temperature. Two kinds of cluster volume are evaluated; one is by assuming a cluster as a sphere with the radius of gyration and the other is by assuming a cluster as an ellipsoid of inertia. The density in a cluster is also defined and estimated by using these two kinds of volume. The percolation properties are discussed in relation to other structural properties such as coordination number and cluster size distribution and density in clusters. The dependences of the structural properties on density and concentration are discussed in relation to thermodynamic properties of the mixed systems.