Molecular insight into structural and mechanical properties of Halloysite structure

[Display omitted] In this study, we simulated the rolling mechanism of Halloysite by molecular dynamics (MD) under different conditions. We have illustrated that the transformation from slab Halloysite to scroll shape depends on the initial geometry, dimension and proper selection of the interatomic...

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Bibliographic Details
Published in:Computational materials science 2023-02, Vol.218, p.111948, Article 111948
Main Author: Heidari Pebdani, Mohammadreza
Format: Article
Language:English
Subjects:
Armchair and zigzag structure
Mechanical properties
Molecular dynamic
Rolling Halloysite
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Summary:[Display omitted] In this study, we simulated the rolling mechanism of Halloysite by molecular dynamics (MD) under different conditions. We have illustrated that the transformation from slab Halloysite to scroll shape depends on the initial geometry, dimension and proper selection of the interatomic potential. Also, the molecular simulation was conducted to determine the mechanical properties of Halloysite under different conditions. The results show that the Elastic modulus of the armchair Nano scroll was higher than the zigzag with similar dimensions and that Young's modulus of both arrangements decreases with increased radius. Moreover, with an increasing radius (>20 Å), Young's modulus of a Halloysite nano-scroll approaches that of the Halloysite slab configuration. Finally, the tensile strain of a Halloysite nanosheet was 0.08 ± 0.04. The result of this study is a great help for understanding Halloysite, which can be used for designing nanocomposites.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2022.111948