Research on both the encapsulation process and the dynamical behaviors of the H8Si8O12 molecule inside single-walled carbon nanotubes

Abstract

Both the encapsulation process and the dynamical behaviors of the H8Si8O12 molecule inside single-walled carbon nanotubes have been studied by using the molecular dynamical simulation method. Our results show that the smallest diameter for the encapsulation of the H8Si8O12 molecule is about 11.59 Å; whereas the most suitable diameter of nanotubes for the molecular encapsulation is about 12.21 Å. The encapsulated H8Si8O12 molecule exhibits an irregularly oscillating motion along the tube’s long axis. On the cross section of a tube, a frequently collisional motion between the host-guest molecules is exhibited. The mean free path and the frequency of the collisional motion have been investigated by considering the different diameters and temperatures. The study also shows that the increasing temperature mainly increases the rotational angular kinetic energy of the encapsulated molecule with the diameter being smaller than 19 Å. As the diameter further increases (larger than 19 Å), the increasing temperature increases the total kinetic energy (including both the translational kinetic energy and rotational kinetic energy).