Molecular dynamics simulation of melting and crystallization processes of polyethylene clusters confined in armchair single-walled carbon nanotubes

Z Zhou and JJ Wang and XL Zhu and XH Lu and WW Guan and YC Yang, JOURNAL OF MOLECULAR MODELING, 21, 9 (2015).

DOI: 10.1007/s00894-014-2564-2

The confined interaction is important to understand the melting and crystallization of polymers within single-wall carbon tube (SWNT). However, it is difficult for us to observe this interaction. In the current work, the structures and behaviors of melting and crystallization for polyethylene (PE) clusters confined in armchair single-walled carbon nanotubes ((n,n)-SWNTs) are investigated and examined based on molecular dynamics (MD) simulations. The nonbonded energies, structures, Lindemman indices, radial density distributions, and diffusion coefficients are used to demonstrate the features of melting phase transition for PE clusters confined in (n, n)-SWNTs. The chain end-to-end distance (R-n) and chain end-to-end distribution are used to examine the flexibility of the PE chain confined in SWNT. The global orientational order parameter (P-2) is employed to reveal the order degree of whole PE polymer. The effect of polymerization degree on melting temperature and the influence of SWNT chirality on structure of PE cluster are examined and discussed. Results demonstrate that within the confined environment of SWNT, PE clusters adopt novel co-axial crystalline layer structure, in which parallel chains of each layer are approximately vertical to tube axis. The disordered-ordered transformation of PE chains in each layer is an important structural feature for crystallization of confined PE clusters. SWNTs have a considerable effect on the structures and stabilities of the confined PE clusters.

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