From hydrogen bonding to resonance: A molecular dynamics study of the rose water model in an alternating electric field.

Abstract

The effects of an alternating electric field on the rose water model were studied. The rose water model is a simple two-dimensional water model consisting of Lennard-Jones disks to which an explicit hydrogen bonding potential has been added. To allow the model to interact with the electric field, partial charges were added to the original model. Changes in the structure, dynamics, and thermodynamics of the water due to fluctuations in the electric field were observed, as the effect of the field on the water depends on the frequency and strength of the electric field as well as on the initial properties of the water, such as the degree of hydrogen bonding. The electric field used is in the frequency and strength range corresponding to the rotational motion of the molecules, so the field affected the system by increasing the rotation of the water molecules. Depending on the frequency of the field, three ranges were observed in which the effects were different. In the low frequency range, the effects of the alternating field were similar to the effects of a constant static electric field, while at high frequencies the field has practically no effect on the water. The frequency range of interest is close to the natural frequency of rotation of the water molecule, where the resonance occurs. We have developed a model that explains both the rotational absorption spectra and the resonance frequency. The model establishes a link between the hydrogen bonding of water molecules and their resonance frequency in electric fields of different strengths.