Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores

The porous structure and mass transport characteristics of disordered silicate porous media were investigated via a geometry based analysis of water confined in the pores. Disordered silicate porous media were constructed to mimic the dissolution behavior of an alkali aluminoborosilicate glass, i.e....

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Autores principales: Ohkubo, Takahiro, Gin, Stéphane, Collin, Marie, Iwadate, Yasuhiko
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5830603/
https://www.ncbi.nlm.nih.gov/pubmed/29491348
http://dx.doi.org/10.1038/s41598-018-22015-3
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author Ohkubo, Takahiro
Gin, Stéphane
Collin, Marie
Iwadate, Yasuhiko
author_facet Ohkubo, Takahiro
Gin, Stéphane
Collin, Marie
Iwadate, Yasuhiko
author_sort Ohkubo, Takahiro
collection PubMed
description The porous structure and mass transport characteristics of disordered silicate porous media were investigated via a geometry based analysis of water confined in the pores. Disordered silicate porous media were constructed to mimic the dissolution behavior of an alkali aluminoborosilicate glass, i.e., soluble Na and B were removed from the bulk glass, and then water molecules and Na were introduced into the pores to provide a complex porous structure filled with water. This modelling approach revealed large surface areas of disordered porous media. In addition, a number of isolated water molecules were observed in the pores, despite accessible porous connectivity. As the fraction of mobile water was approximately 1%, the main water dynamics corresponded to vibrational motion in a confined space. This significantly reduced water mobility was due to strong hydrogen-bonding water-surface interactions resulting from the large surface area. This original approach provides a method for predicting the porous structure and water transport characteristics of disordered silicate porous media.
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spelling pubmed-58306032018-03-05 Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores Ohkubo, Takahiro Gin, Stéphane Collin, Marie Iwadate, Yasuhiko Sci Rep Article The porous structure and mass transport characteristics of disordered silicate porous media were investigated via a geometry based analysis of water confined in the pores. Disordered silicate porous media were constructed to mimic the dissolution behavior of an alkali aluminoborosilicate glass, i.e., soluble Na and B were removed from the bulk glass, and then water molecules and Na were introduced into the pores to provide a complex porous structure filled with water. This modelling approach revealed large surface areas of disordered porous media. In addition, a number of isolated water molecules were observed in the pores, despite accessible porous connectivity. As the fraction of mobile water was approximately 1%, the main water dynamics corresponded to vibrational motion in a confined space. This significantly reduced water mobility was due to strong hydrogen-bonding water-surface interactions resulting from the large surface area. This original approach provides a method for predicting the porous structure and water transport characteristics of disordered silicate porous media. Nature Publishing Group UK 2018-02-28 /pmc/articles/PMC5830603/ /pubmed/29491348 http://dx.doi.org/10.1038/s41598-018-22015-3 Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Ohkubo, Takahiro
Gin, Stéphane
Collin, Marie
Iwadate, Yasuhiko
Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores
title Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores
title_full Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores
title_fullStr Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores
title_full_unstemmed Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores
title_short Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores
title_sort molecular dynamics simulation of water confinement in disordered aluminosilicate subnanopores
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5830603/
https://www.ncbi.nlm.nih.gov/pubmed/29491348
http://dx.doi.org/10.1038/s41598-018-22015-3
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AT iwadateyasuhiko moleculardynamicssimulationofwaterconfinementindisorderedaluminosilicatesubnanopores

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