A Force Field for Phosphoric Acid:  Comparison of Simulated with Experimental Data in the Solid and Liquid State

Abstract

A force field for phosphoric acid is developed, on the basis of the reproduction of the experimental crystal structure by molecular dynamics (MD) simulations. The fit between calculated and experimental unit cell parameters, atomic positions, thermal motions, and hydrogen bond distances is satisfactory. Subsequently, MD simulations in the liquid state are carried out. Simulated and experimental liquid properties, in particular the diffusion coefficient and the radial pair distribution functions, show again good agreement, which can be seen as a validation of our parametrization.