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.
Highlights
The Lennard-Jones u is one of the prototypes of an intermolecular interaction between particles, σ 12 σ 6
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)
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
Summary
The Lennard-Jones u is one of the prototypes of an intermolecular interaction between particles, σ 12 σ 6. Particle configurations and pair correlation functions (i.e., radial distributions) have been the subject of numerous publications, starting from the theoretical work by Kirkwood[15] and the computational study by Rosenbluth and Rosenbluth.[16] The present study provides an extensive and consistent database of calculated pair and triplet correlation functions over a large set of ρ∗ –T ∗ state points. Such a database could be of further use in the Kirkwood–Buff theory[17] to link the microscopic details to macroscopic properties. Stable and metastable fluid field boundaries, a table of state points, as well as additional details of the MC-simulations were given in the work of Gottschalk.[2]
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