A force field for phosphoric acid: Comparison of simulated with experimental data in the solid and liquid state

A force field for phosphoric acid is developed, on the basis of the reprodu ction of the experimental crystal structure by molecular dynamics (MD) simu lations. The fit between calculated and experimental unit cell parameters, atomic positions, thermal motions, and hydrogen bond distances is satisfact ory. Subsequently, MD simulations in the liquid state are carried out. Simu lated and experimental liquid properties, in particular the diffusion coeff icient and the radial pair distribution functions, show again good agreemen t, which can be seen as a validation of our parametrization.