Molecular dynamics simulation of carbon nanotubes melting transitions
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Molecular dynamics simulations, based on an accurate many-body interatomic potential, were used to compute the influence of the radius size and chiral angle (on the melting of the singlewalled carbon nanotubes (SWCNTs). Three types of nanotubes, i.e., zigzag, armchair and chiral, were investigated based on Brenner's many-body interatomic potential within an isobaric-isothermal ensemble, adopting a new constant-pressure molecular dynamics method developed for finite systems. The results show that the melting temperatures of SWCNTs increase with the increase in the size of their radii, but this dependence is not the same for the various chiral angles of nanotubes. Furthermore, our results show that the melting temperatures of the nanotubes approach a constant value at larger radii. Copyright © 2012 American Scientific Publishers.