Molecular dynamics simulations of ionic hydration of Na+ inside the nanochannel

Abstract

Abstract Molecular dynamics simulations were carried out to investigate the hydration of Na+ ion in the nanochannels. The height of the channels varies from 0.65 nm to 3.0 nm, and the surface charge density varies from 0 to -0.2991 C/m2. The simulation results showed that the channel height and surface charge had special effect on the hydration of Na+ ion, and the peak height of radial distribution functions and coordination number increased as the channel height and surface charge density decreased. In the region of electrical double layer, hydration radius increased with the decreased of the channel height and the surface charge density, but the hydration radius of the Na+ ion of the bulk region was kept at a constant.