Comparison of C₆₀encapsulations into carbon and boron nitride nanotubes

Abstract

This work, by means of molecular dynamics simulations, shows that the features of C60 encapsulation into boron nitride nanotubes (BNNTs) are similar to the features of that into carbon nanotubes (CNTs), whereas the encapsulating and the internal dynamics of the C60@BNNT are different from those of the C60@CNT. Since the C60 encapsulation into the BNNTs is energetically more stable than that into the CNTs and the suction force on the C60 molecule induced by the BNNTs is higher than that by the CNTs, the C60 encapsulation into the BNNT is achieved faster than that into the CNT. The internal dynamics of the C60 molecule inside the BNNT is also different from that inside the CNT, because the C60@CNT system includes only one long range interaction of C–C whereas the C60@BNNT system includes both C–B and C–N long range interactions. Because of the difference of the binding energies and the equilibrium distances between C–B and C–N, the C60 molecule frequently collided against the BNNT wall in molecular dynamics simulations. At low temperature, the energy dissipation of the C60@CNT system mainly occurred at both end edges of the CNT, where the C60 molecule is under restoring (or sucking-in) forces. Energy dissipation of the C60@BNNT resulted from collisions against the BNNT wall as well as at both end edges of the BNNT.

Grand canonical Monte Carlo simulation of hydrogen physisorption in single-walled boron nitride nanotubes

“…where ij and ij are the energy and length parameters in LJ potentials, and r ij denotes the distance between the centers of particle i and particle j. respectively [16,17], where k B is Boltzmann constant. The parameters ij and ij between different particles are calculated by the following Lorentz-Berthelot rules.…”

A first principles study on organic molecule encapsulated boron nitride nanotubes

“…17,18,19 Compared to them, there are many advantages to use organic molecule encapsulation. Organic molecules are typically air stable, simple to synthesis, and abundant.…”

Theoretical Prediction of Physical Properties (Viscosity) on 2D-based Nanofluids

“…CVFF has been successfully used to simulate hydrocarbon molecules of crude oil (Sekkal et al, 1998). The in-plane interactions of B and N atoms in h-BN are determined via a bond-order Tersoff-like potential parameterized for BN (Moon and Hwang, 2004), previously used to simulate BN sheets (Vaccarini et al, 2000;Verma et al, 2007;Hansen and McDonald, 1990;Kang and Hwang, 2004). Lennard-Jones (LJ) potential accounts for the cross interactions between h-BN atoms, and MO atoms.…”