Influence of electric field on nanoconfined proton behaviours: A molecular dynamics simulation

Abstract We report a molecular dynamics study of the effect of a static electric field on the structural and dynamical properties of confined protons and water in a fluorinated nanochannel. The applied electric field generates a counter electric field inside the channel, which inhibits unidirectional proton transfer inside the nanochannel. As the external electric field is intensified to some extent, protons have the ability to overcome the internal electric field and effectively complete the transfer through the channel. Further intensifying the electric field produces an additional pathway for proton diffusion and enhances the contribution of the vehicle mechanism to proton transfer in the channel. Nevertheless, the electric field has little effect on the spiral-like hydrogen bond network confined in the channel and maintains a confined hydrogen bond network suitable for proton hopping. These findings deepen the understanding of the effect of electric field on proton transfer along a proton-conductive channel.