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

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 Zerón 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.

GRAPHICAL ABSTRACT

Keywords:

• Square-well
• molecular dynamics
• transport properties
• self-diffusion coefficient
• shear viscosity

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was financed by Ministerio de Ciencia e Innovación (Grant No. PID2021-125081NB-I00), Junta de Andalucí (P20-00363) and Universidad de Huelva (P.O. FEDER UHU-1255522 and FEDER-UHU-202034), all four cofinanced by EU FEDER funds. We also acknowledge the Centro de Supercomputación de Galicia (CESGA, Santiago de Compostela, Spain) for providing access to computing facilities. We also acknowledge RES resources provided by Barcelona Supercomputing Center in Mare Nostrum to FI-2023-2-0041 and FI-2023-3-0011.