Structure and dynamics in methanol and its lithium ion solution confined by carbon nanotubes

Molecular dynamics (MD) simulations have been carried out in the NVT ensemble to explore the particle dynamics and microscopic structure of the liquid methanol (MeOH) and infinitively diluted solution of Li+ in MeOH confined in carbon nanotubes (CNTs) with diameters of 1.087 nm, 2.035 nm and 2.984 nm. The simulated local order of confined fluid defined in terms of radial distribution function (RDF) and running co-ordination numbers (r.c.n.) does not differ from bulk. Although the long-range structure defined in terms of cylindrical distribution function and distribution of cosines appears to be helix-like in the parietal area of the CNT. Translational self-diffusion coefficients inside the CNTs are about two times lower than those of bulk and at the same time depend slightly on the CNT diameter. It was clearly observed that diffusion coefficients of MeOH and Li+ strongly depend on the distance from the CNT inner wall.