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

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.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3];  [4];  [2];  [2];  [4];  [4]; ORCiD logo [4];  [5];  [6]
+ Show Author Affiliations
  1. Univ. Mayor, Santiago (Chile). Centro de Nanotecnología Aplicada; Univ. de Santiago (Chile). Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA)
  2. Univ. de Santiago (Chile). Dept. de Física, and Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA)
  3. Univ. de Santiago (Chile). Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA); Univ. Mayor, Santiago (Chile)
  4. Univ. de Chile, Santiago (Chile). Dept. de Fsica; Univ. de Santiago (Chile). Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA)
  5. 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
  6. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1619231
Alternate Identifier(s):
OSTI ID: 1701997
Report Number(s):
SAND-2020-3653J
Journal ID: ISSN 0169-1317; 685085
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Applied Clay Science
Additional Journal Information:
Journal Volume: 191; Journal Issue: C; Journal ID: ISSN 0169-1317
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; Imogolite; Nanotubes; ClayFF; Molecular dynamics simulations

Citation Formats

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, and Greathouse, Jeffery A. Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics. United States: N. p., 2020. Web. doi:10.1016/j.clay.2020.105582.
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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. Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics. United States. https://doi.org/10.1016/j.clay.2020.105582
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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, and Greathouse, Jeffery A. Thu . "Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics". United States. https://doi.org/10.1016/j.clay.2020.105582. https://www.osti.gov/servlets/purl/1619231.
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@article{osti_1619231,
title = {Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics},
author = {González, Rafael I. and Rojas-Nunez, Javier and Valencia, Felipe J. and Munoz, Francisco and Baltazar, Samuel E. and Allende, Sebastián and Rogan, José and Valdivia, Juan Alejandro and Kiwi, Miguel and Ramírez, Ricardo and Greathouse, Jeffery A.},
abstractNote = {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.},
doi = {10.1016/j.clay.2020.105582},
journal = {Applied Clay Science},
number = C,
volume = 191,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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https://doi.org/10.1016/j.clay.2020.105582
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