Mie–FH: A quantum corrected pair potential in the LAMMPS simulation package for hydrogen mixtures

Abstract

Several knowledge gaps on the properties and behavior of hydrogen must be closed to realize its widespread use as a clean fuel and reduction agent. A challenge in this regard is that hydrogen and its mixtures are influenced by quantum effects, in particular at low temperatures. We have implemented new pair potentials into the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) package that semi-classically account for quantum effects. They are called Feynman–Hibbs corrected Mie potentials (Mie–FH) of first and second order. In the literature, these potentials have been shown to accurately represent the thermodynamic properties of hydrogen, deuterium, helium, neon and their mixtures at temperatures above 20 K. We verify the correctness of the LAMMPS implementation by comparing to results from independent Monte Carlo simulations. The computational efficiency of the implementation is assessed for system sizes ranging from several thousands to one billion particles, highlighting the suitability of the implementation for large-scale simulations. The LAMMPS implementation paves the way for new applications, such as studying the transport properties of hydrogen mixtures, or investigating hydrogen confined in porous media. © 2024 The Author(s)

Mie–FH: A quantum corrected pair potential in the LAMMPS simulation package for hydrogen mixtures