Thermodynamic and structural properties of repulsive hard-core Yukawa fluid: integral equation theory, perturbation theory and Monte Carlo simulations.

Abstract

The thermodynamic and structural properties of purely repulsive hard-core Yukawa particles in the fluid state are determined through Monte Carlo simulation and modeled using perturbation theory and integral equation theory in the mean spherical approximation (MSA). Systems of particles with Yukawa screening lengths of 1.8, 3.0, and 5.0 are examined with results compared to variations of MSA and perturbation theory. Thermodynamic properties were predicted well by both theories in the fluid region up to the fluid-solid phase boundary. Further, we found that a simplified exponential version of the MSA is the most accurate at predicting radial distribution function at contact. Radial distribution function of repulsive hard-core Yukawa particles are also reported. The results show that methods based on MSA and perturbation theory that are typically applied to the attractive hard-core Yukawa potential can also be extended to the purely repulsive hard-core Yukawa potential.