Eur. Phys. J. B (2018) 91: 48
https://doi.org/10.1140/epjb/e2018-80656-1

Regular Article

Equilibrium structures and flows of polar and nonpolar liquids in different carbon nanotubes

Institute for Problems of Mechanical Engineering, Russian Academy of Sciences, 199178, Bolshoi 61, V.O., St. Petersburg, Russia

^a e-mail: miran@mail.ru

Received: 21 November 2017
Received in final form: 3 January 2018
Published online: 7 March 2018

Abstract

Molecular dynamics (MD) simulations of equilibrium structures and flows of polar water and nonpolar methane confined by single-walled carbon nanotubes (SWCNTs) with circular and square cross sections and bounding walls with regular graphene structure and random (amorphous) distribution of carbon atoms have been performed. The results of these simulations show that equilibrium structures of both confined liquids depend strongly on the shape of the cross section of SWCNTs, whereas the structure of their bounding walls has a minor influence on these structures. On contrary, the external pressure driven water and methane flows through above mentioned SWCNTs depend significantly on both the shape of their cross sections and the structure of their bounding walls.