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

Using molecular dynamics simulations with the rigid TIP4P water model, we h ave analyzed the structural change of liquid water induced by an external e lectric field. The temperature was controlled with a Nose-Hoover thermostat . In this paper, we report the acquisition of liquid water with the enhance d structural regularity by applying an electric field. From the simulations under various strengths of the electric field, we can see that the thresho ld for the significant structural change is thought to be between 0.2 and 0 .15 V/Angstrom. When the number of six-membered rings is increased by the e xternal electric field, so that water is forced to have structural regulari ty, we calculate the diffusion coefficients and discover that water we make in the simulations is not solid but still liquid under the electric field. (C) 1999 Elsevier Science B.V. All rights reserved.