Equation of state and some structural and dynamical properties of the confined Lennard-Jones fluid into carbon nanotube: A molecular dynamics study

Mohsen Abbaspour, Hamed Akbarzadeh, Sirous Salemi and Mousarreza Abroodi

Physica A: Statistical Mechanics and its Applications, 2016, vol. 462, issue C, 1075-1090

Abstract: By considering the anisotropic pressure tensor, two separate equations of state (EoS) as functions of the density, temperature, and carbon nanotube (CNT) diameter have been proposed for the radial and axial directions for the confined Lennard-Jones (LJ) fluid into (11,11), (12,10), and (19,0) CNTs from 120 to 600 K using molecular dynamics (MD) simulations. We have also investigated the effects of the pore size, pore loading, chirality, and temperature on some of the structural and dynamical properties of the confined LJ fluid into (11,11), (12,10), (19,0), and (19,19) CNTs such as the radial density profile and self-diffusion coefficient. We have also determined the EoS for the confined LJ fluid into double and triple walled CNTs.

Keywords: Equation of state; Confined Lennard-Jones fluid; Carbon nanotube; Radial density profile; Self-diffusion coefficient (search for similar items in EconPapers)
Date: 2016
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:462:y:2016:i:c:p:1075-1090

DOI: 10.1016/j.physa.2016.06.122

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