Molecular dynamics studies of chainlike molecules confined in a carbon nanotube

摘要

Molecular dynamics simulations are performed on model fluids of linear decanes (C_(10)H_(22)) in order to investigate the structural and dynamical properties of chainlike molecules confined in a carbon nanotube. The density profiles, chain end-to-end distances, and order parameters are calculated to show that the confined liquids are strongly inhomogeneous and anisotropic. Anomalous positive peaks in the velocity correlation function perpendicular to the tube direction are observed and explained. Diffusion coefficients along the tube direction are calculated. We find that the diffusion coefficients in the inner region of the tube are greater than in the contact region, and that the diffusion coefficients averaged over the entire tube are much higher than in bulk liquids at the same temperatures and densities.