The effect of an external electric field on the structure of liquid water using molecular dynamics simulations

Abstract Using molecular dynamics simulations with the rigid TIP4P water model, we have analyzed the structural change of liquid water induced by an external electric field. The temperature was controlled with a Nose–Hoover thermostat. In this paper, we report the acquisition of liquid water with the enhanced structural regularity by applying an electric field. From the simulations under various strengths of the electric field, we can see that the threshold for the significant structural change is thought to be between 0.2 and 0.15 V/A. When the number of six-membered rings is increased by the external electric field, so that water is forced to have structural regularity, we calculate the diffusion coefficients and discover that water we make in the simulations is not solid but still liquid under the electric field.