Molecular dynamics of the halloysite nanotubes

We report large-scale and long-time molecular dynamics simulations demonstrating the transformation of a single kaolin alumosilicate sheet to a halloysite nanotube. The models we consider contain up to 5 × 10 5 atoms, which is two orders of magnitude larger than that used in previous theoretical wor...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2018, Vol.2 (8), p.5841-5849
Hauptverfasser:	Prishchenko, Danil A, Zenkov, Evgeniy V, Mazurenko, Vladimir V, Fakhrullin, Rawil F, Lvov, Yuri M, Mazurenko, Vladimir G
Format:	Artikel
Sprache:	eng
Schlagworte:	Aluminum silicates Atomic force microscopy Atomic structure Boundary conditions Computer simulation Kaolin Molecular dynamics Nanotubes
Online-Zugang:	Volltext
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