Equilibrium structures and flows of polar and nonpolar liquids and their mixtures in carbon nanotubes with rectangular cross sections

Abstract

Molecular dynamics (MD) simulations of equilibrium structures and flows of polar water, nonpolar argon and methane, and mixtures of water and methane confined by single - walled carbon nanotubes (SWCNTs) with different rectangular cross sections have been performed. The results of these simulations show that equilibrium structures and ows of all confined liquids significantly depend not only on the shape of the SWCNT's rectangular cross sections but also on the types of liquids inside SWCNTs.