Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics

González, Rafael I.; Rojas-Nunez, Javier; Valencia, Felipe J.; Munoz, Francisco; Baltazar, Samuel E.; Allende, Sebastián; Rogan, José; Valdivia, Juan Alejandro; Kiwi, Miguel; Ramírez, Ricardo; Greathouse, Jeffery A.

doi:10.1016/j.clay.2020.105582

Title: Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics

Journal Article · Thu Apr 30 00:00:00 EDT 2020 · Applied Clay Science

DOI:https://doi.org/10.1016/j.clay.2020.105582· OSTI ID:1619231

^[1];

^[2]; Valencia, Felipe J. ^[3]; Munoz, Francisco ^[4]; Baltazar, Samuel E. ^[2]; Allende, Sebastián ^[2]; Rogan, José ^[4]; Valdivia, Juan Alejandro ^[4];

^[4]; Ramírez, Ricardo ^[5]; Greathouse, Jeffery A. ^[6]

Univ. Mayor, Santiago (Chile). Centro de Nanotecnología Aplicada; Univ. de Santiago (Chile). Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA)
Univ. de Santiago (Chile). Dept. de Física, and Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA)
Univ. de Santiago (Chile). Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA); Univ. Mayor, Santiago (Chile)
Univ. de Chile, Santiago (Chile). Dept. de Fsica; Univ. de Santiago (Chile). Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA)
Univ. de Santiago (Chile). Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA); Pontificia Univ. Católica de Chile, Santiago (Chile). Inst. de Física
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

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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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1619231

Alternate ID(s):: OSTI ID: 1701997

Report Number(s):: SAND-2020-3653J; 685085

Journal Information:: Applied Clay Science, Vol. 191, Issue C; ISSN 0169-1317

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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