期刊
APPLIED CLAY SCIENCE
卷 191, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.clay.2020.105582
关键词
Imogolite; Nanotubes; ClayFF; Molecular dynamics simulations
资金
- US Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division
- U.S. Department of Energy's National Nuclear Security Administration [DE-NA-0003525]
- Fondo Nacional de Investigaciones Cientficas y Tecnologicas (FONDECYT, Chile) [1190662, 1160639, 11180557, 1191353, 1190484]
- AFOSR [FA9550-16-1-0122]
- Financiamiento Basal para Centros Cientficos y Tecnologicos de Excelencia CEDENNA [AFB180001]
- Conicyt PIA/Anillo [ACT192023]
- DICYT [041931BR, USA1799 Vridei 041931SB_GO]
- NLHPC [ECM-02]
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.
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