A new and accurate expression for the radial distribution function of confined Lennard-Jones fluid in carbon nanotubes

Abstract

Molecular dynamics (MD) simulations have been performed to generate the radial distribution functions (RDFs) of confined Lennard-Jones (LJ) fluid in (33,0) carbon nanotubes (CNTs) from room temperature to 600 K. Then, we have fitted the obtained RDF values to a new analytical expression in good accordance with the simulated values. The new RDF expression predicts the configurational energy and the radial and axial pressures of the LJ fluid with an uncertainty that is comparable to that obtained directly from the MD simulations.