caa a22 4500 605510679 CHVBK 20210128100647.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00894-014-2564-2 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2564-2 Molecular dynamics simulation of melting and crystallization processes of polyethylene clusters confined in armchair single-walled carbon nanotubes [Elektronische Daten] [Zhou Zhou, Jinjian Wang, Xiaolei Zhu, Xiaohua Lu, Wenwen Guan, Yuchen Yang] 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 (P2) 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. Springer-Verlag Berlin Heidelberg, 2015 Carbon nanotube nationallicence Crystallization nationallicence Melting nationallicence Molecular dynamics simulation nationallicence Polyethylene cluster nationallicence Zhou Zhou State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut Wang Jinjian State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut Zhu Xiaolei State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut Lu Xiaohua State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut Guan Wenwen State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut Yang Yuchen State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-9 1610-2940 21:1<1 2015 21 894 https://doi.org/10.1007/s00894-014-2564-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2564-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhou Zhou State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut NATIONALLICENCE 700 1- Wang Jinjian State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut NATIONALLICENCE 700 1- Zhu Xiaolei State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut NATIONALLICENCE 700 1- Lu Xiaohua State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut NATIONALLICENCE 700 1- Guan Wenwen State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut NATIONALLICENCE 700 1- Yang Yuchen State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, 210009, Nanjing, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-9 1610-2940 21:1<1 2015 21 894