New potential model for molecular dynamic simulation of liquid HF. II – Parameter optimization for repulsion-dispersion potential

Abstract

In order to build a complete potential model to perform classical molecular dynamic simulations of liquid HF, a new optimization method is proposed to obtain transferable parameters for repulsion-dispersion potential on the basis of ab initio reference data. This process is decomposed into two steps. The first step, using the force-matching method, consists in exploring the parameter space and selecting a first potential used as a starting point for the second step. This last step consists in optimizing the parameters of the selected potential in order to reproduce reference thermodynamic and structural data. The potential obtained correctly reproduces radial distribution functions and the pressures of liquid HF over a large range of thermodynamic states.