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

## TL;DR

This study uses molecular dynamics simulations to explore how the shape of rectangular carbon nanotubes influences the equilibrium structures and flow behaviors of various polar and nonpolar liquids and their mixtures.

## Contribution

It provides new insights into the dependence of confined liquids' behavior on nanotube cross-sectional shape and liquid type, advancing understanding of nanoscale fluid dynamics.

## Key findings

- Equilibrium structures vary with nanotube cross-section shape.
- Flow behaviors depend on both nanotube shape and liquid polarity.
- Different liquids exhibit distinct flow and structural patterns inside nanotubes.

## 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.