Molecular dynamics simulations of the transformation of carbon peapods into double-walled carbon nanotubes
MetadataShow full item record
The transformation of carbon peapods (encapsulated fullerenes in nanotubes) into doublewalled nanotubes was studied using molecular dynamics simulation. The simulations reproduce the two main trends known experimentally: the production of low-defect nanotubes and the templating effect of the outer tube. The process involves a low-temperature polymerization of the fullerenes followed by higher temperature self-assembly into a tube. Modelling of this second stage is made possible by the use of the Environment-Dependent Interaction Potential, a large number of atoms and long-time annealing. Analysis shows that the outer tube acts as a container for the self-assembly process, analogous to previous simulations and experiments in which free surfaces, either external or internal, template the formation of highly ordered sp2 phases.
The link to the journal’s home page is: http://www.elsevier.com/wps/find/journaldescription.cws_home/258/description#description Copyright © 2010 Elsevier B.V. All rights reserved
Showing items related by title, author, creator and subject.
Lin, R.; Lu, Chungsheng (2010)Carbon nanotube-based composite is becoming increasingly popular and offers great potential for highly demanding practical high strength and high damping applications. The excellent damping capacity of CNTs is primarily ...
Cryogenic Separation of Hydrogen Isotopes in Single-Walled Carbon and Boron-Nitride Nanotubes: Insight into the Mechanism of Equilibrium Quantum Sieving in Quasi-One-Dimensional PoresKowalczyk, Piotr; Gauden, P.; Terzyk, A. (2008)Quasi-one-dimensional cylindrical pores of single-walled boron nitride and carbon nanotubes efficiently differentiate adsorbed hydrogen isotopes at 33 K. Extensive path integral Monte Carlo simulations revealed that the ...
Optimal Single-Walled Carbon Nanotube Vessels for Short-Term Reversible Storage of Carbon Dioxide at Ambient TemperaturesKowalczyk, Piotr; Furmaniak, S.; Gauden, P.; Terzyk, A. (2010)Optimized light vessels composed of single-walled carbon nanotubes have high gravimetric and volumetric capacity for short-term reversible storage of CO2 at 298 K and near-ambient operating pressures. We use grand canonical ...