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Title: Self-rolling of an aluminosilicate sheet into a single walled imogolite nanotube: The role of the hydroxyl arrangement

Abstract

Imogolite is an inorganic nanotube, that forms naturally in weathered volcanic ashes, and it can be synthesized in nearly monodisperse diameters. However, long after its successful synthesis, the details of the way it is achieved are not fully understood. Here we elaborate on a model of its synthesis, which starts with a planar aluminosilicate sheet that is allowed to evolve freely, by means of classical molecular dynamics, until it achieves its minimum energy configuration. The minimal structures that the system thus adopts are tubular, scrolled, and more complex conformations, depending mainly on temperature as a driving force. Here we focus on the effect that the arrangement of the hydroxyl groups in the inner wall of the nanotube have on the minimal nanotubular configurations that we obtain are monodispersed in diameter, and quite similar to both from the those of weathered natural volcanic ashes, and to the ones that are synthesized in the laboratory. In this contribution we expand on the atomic mechanisms behind those behaviors.

Authors:
; ; ; ; ; ;  [1];  [2];  [3];  [2]
  1. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, 7800024 (Chile)
  2. (Chile)
  3. Facultad de Física, Universidad Católica de Chile, Casilla 306, Santiago, 7820436 (Chile)
Publication Date:
OSTI Identifier:
22499119
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALUMINIUM SILICATES; ASHES; CHEMICAL PREPARATION; HYDROXIDES; MOLECULAR DYNAMICS METHOD; NANOTUBES; ROLLING; SHEETS; TEMPERATURE DEPENDENCE; WALLS

Citation Formats

González, R. I., Rogan, J., Valdivia, J. A., Munoz, F., Valencia, F., Ramírez, M., Kiwi, M., Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124, Ramírez, R., and Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124. Self-rolling of an aluminosilicate sheet into a single walled imogolite nanotube: The role of the hydroxyl arrangement. United States: N. p., 2015. Web. doi:10.1063/1.4938786.
González, R. I., Rogan, J., Valdivia, J. A., Munoz, F., Valencia, F., Ramírez, M., Kiwi, M., Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124, Ramírez, R., & Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124. Self-rolling of an aluminosilicate sheet into a single walled imogolite nanotube: The role of the hydroxyl arrangement. United States. doi:10.1063/1.4938786.
González, R. I., Rogan, J., Valdivia, J. A., Munoz, F., Valencia, F., Ramírez, M., Kiwi, M., Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124, Ramírez, R., and Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124. Thu . "Self-rolling of an aluminosilicate sheet into a single walled imogolite nanotube: The role of the hydroxyl arrangement". United States. doi:10.1063/1.4938786.
@article{osti_22499119,
title = {Self-rolling of an aluminosilicate sheet into a single walled imogolite nanotube: The role of the hydroxyl arrangement},
author = {González, R. I. and Rogan, J. and Valdivia, J. A. and Munoz, F. and Valencia, F. and Ramírez, M. and Kiwi, M. and Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124 and Ramírez, R. and Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, 9170124},
abstractNote = {Imogolite is an inorganic nanotube, that forms naturally in weathered volcanic ashes, and it can be synthesized in nearly monodisperse diameters. However, long after its successful synthesis, the details of the way it is achieved are not fully understood. Here we elaborate on a model of its synthesis, which starts with a planar aluminosilicate sheet that is allowed to evolve freely, by means of classical molecular dynamics, until it achieves its minimum energy configuration. The minimal structures that the system thus adopts are tubular, scrolled, and more complex conformations, depending mainly on temperature as a driving force. Here we focus on the effect that the arrangement of the hydroxyl groups in the inner wall of the nanotube have on the minimal nanotubular configurations that we obtain are monodispersed in diameter, and quite similar to both from the those of weathered natural volcanic ashes, and to the ones that are synthesized in the laboratory. In this contribution we expand on the atomic mechanisms behind those behaviors.},
doi = {10.1063/1.4938786},
journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1702,
place = {United States},
year = {2015},
month = {12}
}