High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride

A challenging polar liquid, hydrogen fluoride, was studied. Only two non-ab initio parameters, both part of the Lennard-Jones potential were adjusted to match the experimental density of the liquid. After preliminary tests on the local microstructure of the gas phase HF dimer L=5 was selected to simulate a system of 125 HF molecules by classical MD techniques at five different temperatures between 203 and 273 K. Five bulk properties, Cp, α, D, Epot and the liquid density were calculated and compared with experiment.