Thermodynamics, structural and transport properties of liquid para-Hydrogen: The Feynman–Hibbs molecular dynamics approach

Abstract

In this study, we use molecular dynamics (MD) simulation to predict the thermodynamics, structural, and transport characteristics of liquid para-hydrogen (para-H[Formula: see text] over a wide temperature range. The Feynman–Hibbs (FH) technique employs Lennard-Jones pair potentials (LJ) which are enhanced by quantum modifications to describe molecular interactions. Results retain the FH’s structural, thermodynamics and transport properties, and the classical LJ models (the radial distribution function, total energy, pressure, potential energy, enthalpy, diffusion coefficient, and shear viscosity). The datasets included in the paper were also considered, along with the experimental data collected, where possible. This work shows that for liquid para-H2, FH approach integrated to classical MD simulation, including quantum corrections yields an excellent accordance with the experimental findings. The FH potential improves concordance with the shear viscosity and diffusion coefficient values, as demonstrated by the results. With greater accuracy to experimental data, the FH Molecular Dynamics approach (FHMD) predicts such values.