Some thermodynamics and transport properties and new equation of state for fluid hydrogen using a new intermolecular potential

Abstract

A new pair-potential energy function of hydrogen molecule has been determined via the inversion of reduced viscosity collision integrals at zero pressure and fitted to obtain an analytical potential form. The pair-potential reproduces the second virial coefficient, viscosity, and thermal conductivity of hydrogen in a good accordance with experimental data over wide ranges of temperatures and densities. We have also performed molecular dynamics simulation to obtain some thermodynamics and transport properties of fluid hydrogen at different temperatures and densities using our calculated pair-potential supplemented by quantum corrections following the Feynman–Hibbs approach. To take higher-body forces into account, the simple three-body potentials of Hauschild and Prausnitz (1993) and Wang and Sadus (2006) used with the calculated two-body potential to improve the prediction of the properties of fluid hydrogen without requiring an expensive three-body calculation. The molecular dynamics simulation has been also used to determine a new equation of state for hydrogen. Our results are in a good agreement with experiment and literature values.