Calculation of pair and triplet correlation functions for a Lennard -Jones fluid at ρ∗≤1.41 and T ∗≤25

Abstract

On the basis of Monte Carlo simulations, configurations and pair and triplet correlation functions for a Lennard-Jones fluid are reported over a large range of densities and temperatures (0.002 ≤ ρ∗ ≤ 1.41 and 0.45 ≤ T∗ ≤ 25, dimensionless). In total, data for 27 615 ρ*-T∗-state points including 750 configurations for each state point are used for the calculation of the pair and triplet correlation functions. For the pair configuration function, an approximation over the whole set of state points is provided, which reproduces the pair configuration with high accuracy (3σ < 0.0075). The results for the triplet configuration functions are compared to the Kirkwood superposition approximation. With the exception of low ρ∗ (<0.3), the application of the Kirkwood superposition approximation seems not to be a proper choice, showing errors >20%. The configurations and pair and triplet correlation functions of all simulations are openly accessible and can be used as a reference for future theoretical developments of Lennard-Jones fluids and, especially, the liquid state.