Dipolar correlations in liquid water

In this work we seek to quantify the spacial extent and relaxation time of dipolar correlations in liquid water. In particular we are interested in how dipolar correlations differ between rigid, flexible, and flexible + polarizable empirical models. These empirical models can then be compared with experiment and DFT simulations.

One avenue to understanding dipolar correlations is by calculating the dielectric properties. The dielectric constant differs greatly between models, largely due to changes in the dipole moment of the model and the degree of hydrogen bonding, which frustrates dipolar ordering. The frequency dependent dielectric response gives information about the relative strength of the rotational, vibrational and electronic contributions.