Electric field induced structural changes of water confined between two graphene layers

TL;DR

This study uses molecular dynamics simulations to show that applying an in-plane electric field to water confined between graphene layers induces ferroelectricity and hysteresis, altering hydrogen bond order and creating residual polarization.

Contribution

It reveals how in-plane electric fields induce ferroelectric states and hysteresis in confined water, providing new insights into nanoscale water behavior under electric influence.

Findings

Electric fields polarize confined water molecules.

Reversing the field leaves residual dipole moments.

Hydrogen bond order is significantly affected.

Abstract

An external electric field changes the physical properties of polar-liquids due to the reorientation of their permanent dipoles. For example it should affect significantly the physical properties of water confined in a nanochannel. The latter effect is profoundly enhanced, if the field is applied along the nanochannel. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct-ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: reversing the electric field does not restore the system to the non-polar initial state, instead a residual dipole moment remains in the system. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field.