Transport properties of the square-well fluid from molecular dynamics simulation

TL;DR

This study uses molecular dynamics simulations with a continuous square-well potential to accurately calculate transport and equilibrium properties of the SW fluid across various thermodynamic conditions.

Contribution

It introduces the use of the continuous square-well potential in MD simulations to reliably predict transport properties of SW fluids, validated against existing data.

Findings

Excellent agreement with literature data

CSW potential effectively emulates SW transport properties

Applicable across a wide range of conditions

Abstract

In this work, we have calculated self-diffusion and shear viscosity, two of the most important transport properties, of the spherical square-well (SW) fluid interacting with potential range $\lambda = 1.5 \, \sigma$. To this end, we have used a combination of molecular dynamics simulation and the continuous version of the square-well (CSW) intermolecular potential recently proposed by Zer\'on et al. [Mol. Phys. 116, 3355 (2018)]. In addition to that, we have also determined a number of equilibrium properties, including internal energy, compressibility factor, radial distribution function, and coordination number. All properties are evaluated in a wide range of temperatures and densities, including subcritical and supercritical thermodynamic conditions. Results obtained in this work show an excellent agreement with available data reported in the literature and demonstrate that the CSW intermolecular potential can be used in molecular dynamics simulations to emulate SW transport properties with confidence.