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 have been studied with the help of Molecular Dynamics (MD) simulation. Here, we investigated the aggregation of cylindrical imogolite-like phyllosilicate nanotubes. Nano-scale MD simulations are carried out to find the potential of mean force (PMF) 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.
All results can be found in the article below:
https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1660817
