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

Andrey K. Abramyan, Nick M. Bessonov, Leonid V. Mirantsev () and Anastasiia A. Chevrychkina
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Andrey K. Abramyan: Institute for Problems of Mechanical Engineering, Russian Academy of Sciences
Nick M. Bessonov: Institute for Problems of Mechanical Engineering, Russian Academy of Sciences
Leonid V. Mirantsev: Institute for Problems of Mechanical Engineering, Russian Academy of Sciences
Anastasiia A. Chevrychkina: Institute for Problems of Mechanical Engineering, Russian Academy of Sciences

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 3, 1-7

Abstract: 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.

Keywords: Mesoscopic; and; Nanoscale; Systems (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1140/epjb/e2018-80656-1

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