Imogolite in water: simulating the effects of nanotube curvature on structure and dynamics
Author
dc.contributor.author
González, Rafael I.
Author
dc.contributor.author
Rojas Núñez, Javier
Author
dc.contributor.author
Valencia, Felipe
Author
dc.contributor.author
Muñoz Sáez, Francisco
Author
dc.contributor.author
Baltazar, Samuel
Author
dc.contributor.author
Allende, Sebastián
Author
dc.contributor.author
Rogan Castillo, José
Author
dc.contributor.author
Valdivia Hepp, Juan
Author
dc.contributor.author
Kiwi Tichauer, Miguel
Author
dc.contributor.author
Ramírez, Ricardo
Author
dc.contributor.author
Greathouse, Jeffery A.
Admission date
dc.date.accessioned
2020-11-19T17:51:11Z
Available date
dc.date.available
2020-11-19T17:51:11Z
Publication date
dc.date.issued
2020
Cita de ítem
dc.identifier.citation
Applied Clay Science 191 (2020) 105582
es_ES
Identifier
dc.identifier.other
10.1016/j.clay.2020.105582
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/177805
Abstract
dc.description.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.
es_ES
Patrocinador
dc.description.sponsorship
United States Department of Energy (DOE)
National Nuclear Security Administration
DE-NA-0003525
Comision Nacional de Investigacion Cientifica y Tecnologica (CONICYT)
CONICYT FONDECYT
1190662
1160639
11180557
1191353
1190484
United States Department of Defense
Air Force Office of Scientific Research (AFOSR)
FA9550-16-1-0122
Financiamiento Basal para Centros Cientficos y Tecnologicos de Excelencia CEDENNA
AFB180001
Comision Nacional de Investigacion Cientifica y Tecnologica (CONICYT)
CONICYT PIA/ANILLOS
ACT192023
DICYT
041931BR
USA1799 Vridei 041931SB_GO
NLHPC
ECM-02