Molecular dynamics simulations of the filling and decorating of carbon nanotubules

Abstract

Abstract. Carbon nanotubes (CNTs) have been proposed as excellent materials for the construction of new, precisely tailored ultrafiltration membranes and as promising fibres for the construction of new, stronger composite materials. In this paper classical molecular dynamics simulations are used to investigate the potential use of CNTs in these applications. Functional groups have been covalently attached to the walls of CNTs to provide more extensive interactions between these new fibres and a polymer matrix. We examine the effects of these attachments on the mechanical properties of the tubules. The diffusive molecular flow of methane, ethane and ethylene through single tubules at room temperature are also studied. The simulations predict normal-mode molecular diffusion for methane. However, diffusion that is intermediate between normal-mode and single-file diffusion is predicted for ethane and ethylene. These diffusion results are found to be similar to results predicted for molecular diffusion in zeolites.

Molecular dynamics simulations of the elastic moduli of polymer–carbon nanotube composites

“…It describes covalent bonding within both the polymer and the carbon nanotubes [48]. Additionally we use a Lennard-Jones potential to characterize nonbonded van der Waals interactions [55,56]. The resulting potential is given as a sum over bonds…”

“…Table 1 Parameters which are used for the Lennard-Jones van der Waals interaction in addition to the short-ranged Brenner potential [48]. The values for ij , σ ij , R (2) ij , R (3) ij and R (5) ij stem from [55,56]. The parameters CH and σ CH are given by the Lorentz-Berthelot mixing rules CH = √ CC HH and σ CH = (σ CC + σ HH )/2.…”

Methane in carbon nanotube: molecular dynamics simulation

“…For motion of methane molecules along the CNT the simulations predict normalmode diffusion, i.e. the mean square displacement function is proportional to time [18, [25][26][27].…”

Fullerene Shuttle Memory Device: Classical Molecular Dynamics Study

“…where b E is the total potential energy, ext E is the one-body potential energy by the external field, and C vdWC E − is only non-zero after the Tersoff-Brenner potential goes to zero, and we use the cubic spline functions and the parameters by Mao et al [33] as follows: Table 1. We used both steepest descent (SD) and MD methods.…”