|Mesoscale simulation of aggregation of imogolite nanotubes from potential of mean force interactions |
Auteur(s): Zhu Hejian, Whittle Andrew, Pellenq Roland J.-M., Ioannidou K.
(Article) Publié: Molecular Physics, vol. 117 p.3445-3455 (2019)
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The aggregation of colloidal clay mineral particles plays an important role in controlling the mechanical and transport properties of soils. Interactions and aggregation of plate-like montmorillonite particles were previously studied with the help of Molecular Dynamics (MD) simulation. This paper investigates the aggregation of cylindrical imogolite-like phyllosilicate nanotubes. Nano-scale MD simulations are carried out to find the potential of mean force between two nanotubes. This PMF is then used in a mesoscale simulation that represents interactions between elemental nanotubes through coarse-graining. We investigate the distribution of water molecules around the curved surfaces, and the effects of the surface charge density and tube length on aggregation. Shorter nanotubes were found to form larger stacks.