Structure and Dynamics of Water Confined in Imogolite Nanotubes

• DOI: 10.1021/acs.langmuir.8b01115
• Publication Date: 2018-05-21T18:23:16Z
• Authors: Laura Scalfi; Guillaume Fraux; Anne Boutin; François-Xavier C...
• Keywords: Imogolite; Confined water

We have studied the properties of water adsorbed inside nanotubes hydrophilic imogolite, an aluminum silicate clay mineral, by means molecular simulations. used a classical force field to describe and flexible imogolite nanotube validated it against data obtained from first-principles dynamics. With it, we observe strong structuration confined in nanotube, with specific adsorption sites distribution hydrogen bond patterns. The combination number sites, their geometry, preferential tetrahedral bonding pattern leads frustration disorder. further characterize dynamics water, as well bonds formed between molecules which is found be more than 1 order magnitude longer water–water bonds.