Investigation on characteristics of liquid self-diffusion in slit nanopores using simple quasicrystal model of liquid

Dynamical properties of liquid in nano-channels attract much interest because of their applications in engineering and biological systems. The transfer behavior of liquid confined within nanopores differs significantly from that in the bulk. Based on the simple quasicrystal model of liquid, analytical expressions of self-diffusion coefficient both in bulk and in slit nanopore are derived from the Stokes–Einstein equation and the modified Eyring's equation for viscosity. The local self-diffusion coefficient in different layers of liquid and the global self-diffusion coefficient in the slit nanopore are deduced from these expressions. The influences of confinement by pore walls, pore widths, liquid density, and temperature on the self-diffusion coefficient are investigated. The results indicate that the self-diffusion coefficient in nanopore increases with the pore width and approaches the bulk value as the pore width is sufficiently large. Similar to that in bulk state, the self-diffusion coefficient in nanopore decreases with the increase of density and the decrease of temperature, but these dependences are weaker than that in bulk state and become even weaker as the pore width decreases. This work provides a simple method to capture the physical behavior and to investigate the dynamic properties of liquid in nanopores.

A simple quasicrystal model of liquid is proposed, in which the spatial configuration of liquid is represented with the closely packed body-centered cubic structure. Diffusion is the jumping of molecule to its adjacent vacancy. The activation energy for the jumping is analytically expressed. Liquid confined in slit nanopore is distributed in layers. A molecule in nanopore experiences actions from its surrounding molecules and two walls of the pore. The activation energy of liquid in nanopore, hence viscosity and self-diffusion coefficient, are analytically derived.Figure optionsDownload as PowerPoint slide