Molecular simulation of crystallization of polymers confined in cylindrical nanodomain

The crystallization behavior of polymers confined in nanocylinders has been investigated by dynamic Monte Carlo simulation. For confined polymer systems with different molecular weights, the evolution of crystallinity with Monte Carlo time shows first-order kinetics, which means that homogeneous nuc...

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Bibliographic Details
Published in:Polymer (Guilford) 2020-10, Vol.206, p.122818, Article 122818
Main Authors: Ming, Yongqiang, Zhou, Zhiping, Zhang, Shuihua, Wei, Yangyang, Hao, Tongfan, Nie, Yijing
Format: Article
Language:English
Subjects:
Confined polymers
Crystal structure
Crystallization
Molecular weight
Monte Carlo simulation
Morphology
Nucleation
Polymers
Simulation
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Summary:The crystallization behavior of polymers confined in nanocylinders has been investigated by dynamic Monte Carlo simulation. For confined polymer systems with different molecular weights, the evolution of crystallinity with Monte Carlo time shows first-order kinetics, which means that homogeneous nucleation controls the whole crystallization process. At this time, the nucleation mechanism changes from intermolecular nucleation to intramolecular nucleation with the increase of molecular weights. For confined polymer systems with different interface interactions, the nucleation mode changes from homogeneous nucleation to heterogeneous nucleation when the interface interaction changes from 0 to −1.5. For confined polymer systems with different lateral sizes, the nucleation mode changes from homogeneous nucleation to heterogeneous nucleation with the decrease of lateral sizes. During crystallization, crystal orientation and morphology are also closely related to molecular weights, interface interactions and lateral sizes. These simulation results may provide theoretical guidance for the design and preparation of high-performance confined polymer materials. [Display omitted] •Stronger space-confined effect leads to the nucleation-dominant crystallization.•The nucleation mechanism changed with the increase of molecular weights.•The nucleation mode changed with the decrease of lateral sizes.
ISSN:0032-3861
1873-2291
DOI:10.1016/j.polymer.2020.122818