Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics
Date
2019-07Author
Gonzalez, Rafael I. [Univ Mayor, Fac Ciencias, Ctr Nanotecnol Aplicada, Chile]
Valencia, Felipe J. [Univ Mayor, Fac Estudios Interdisciplinarios, Ctr Invest DAiTA Lab, Chile]
Rojas-Nuñez, Javier
Muñoz, Francisco
Baltazar, Samuel E.
Allende, Sebastián
Rogan, José
Valdivia, Juan Alejandro
Kiwi, Miguel
Ramírez, Ricardo
Greathouse, Jeffery A.
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Abstract
Imogolite is a fascinating inorganic nanotube that is found in nature or synthesized in a laboratory. The synthesis process is carried out in liquid media, and leads to the formation of almost monodisperse diameter nanotubes. Here we investigate, employing classical molecular dynamics simulations, the interaction of water and imogolite for nanotubes of several radii. We established that water penetrates the pores of N= 9 and larger nanotubes, and adopts a coaxial arrangement in it. Also, while water molecules can diffuse along the center of the nanotube, the molecules next to the inner imogolite walls have very low mobility. At the outer nanotube wall, an increase of water density is observed, this effect extends up to 1 nm, beyond which water properties are bulk-like. Both phenomena are affected by the imogolite curvature.
URI
http://repositorio.umayor.cl/xmlui/handle/sibum/8439https://www.sciencedirect.com/science/article/abs/pii/S0169131720301472?via%3Dihub
https://doi.org/10.1016/j.clay.2020.105582
https://www.osti.gov/biblio/1619231
https://repositorio.uchile.cl/handle/2250/177805
https://repositorioslatinoamericanos.uchile.cl/handle/2250/3317097
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