Hydrogen fluoride phase behavior and molecular structure: A QM/MM potential model approach

An analysis of the MP formulation in conjunction with two different intramolecular bondlength values for HF was conducted through the parameterization to a liquid phase density at 300 K and 2 bars. The description of structural and fluid phase properties by the model were considered in comparison to experiment. The densities, RDFs, and dipole moments were measured by simulation over two chosen state conditions, one a liquid state and the other a supercritical state. Furthermore, the coexistence densities, vapor pressures, and heat of vaporization were evaluated through Gibbs ensemble simulations.