Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses

Abstract The ion-exchange and associated interfacial reaction mechanisms of silicate glasses are critical in elucidating their aqueous corrosion behaviors, surface modification and property changes, hence have potential impact on both science and technology. This work reports findings of the atomic...

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Autores principales:	Lu Deng, Katsuaki Miyatani, Michinori Suehara, Shin-ichi Amma, Madoka Ono, Shingo Urata, Jincheng Du
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492
Acceso en línea:	https://doaj.org/article/a1ecf7ae08864f099b329bbb54ffe3a4
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spelling	oai:doaj.org-article:a1ecf7ae08864f099b329bbb54ffe3a42021-12-02T18:15:42ZIon-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses10.1038/s41529-021-00159-42397-2106https://doaj.org/article/a1ecf7ae08864f099b329bbb54ffe3a42021-04-01T00:00:00Zhttps://doi.org/10.1038/s41529-021-00159-4https://doaj.org/toc/2397-2106Abstract The ion-exchange and associated interfacial reaction mechanisms of silicate glasses are critical in elucidating their aqueous corrosion behaviors, surface modification and property changes, hence have potential impact on both science and technology. This work reports findings of the atomic and nanoscale details of the glass–water interfacial reactions revealed by applying reactive force field (ReaxFF) based molecular dynamics (MD) simulations, from which the key mechanisms of the ion exchange, as well as the kinetics of associated interfacial reactions, are elucidated. It was found that the Na+ and H+ ion exchange can happen between two oxygen ions on a single silicon oxygen tetrahedron or adjacent tetrahedra. In addition, the clustered reaction of two non-bridging oxygens mediated by an adjacent water molecule was also identified. The latter reaction might be the main mechanism of water transport after initial surface reactions that consume the non-bridging oxygen species on the surface. Water molecules thus can play two roles: as an intermediate during the proton transfer processes and as a terminator of the clustered reactions. Statistical analyses were performed to obtain reaction kinetics and the results show that silanol formation is a more favored process than the silanol re-formation within the first 3 ns of interfacial reactions. The results obtained thus shed lights on the complex ion-exchange mechanisms during glass hydration and enable more detailed understanding of the corrosion and glass–water interactions of silicate glasses.Lu DengKatsuaki MiyataniMichinori SueharaShin-ichi AmmaMadoka OnoShingo UrataJincheng DuNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492ENnpj Materials Degradation, Vol 5, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Lu Deng Katsuaki Miyatani Michinori Suehara Shin-ichi Amma Madoka Ono Shingo Urata Jincheng Du Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses
description	Abstract The ion-exchange and associated interfacial reaction mechanisms of silicate glasses are critical in elucidating their aqueous corrosion behaviors, surface modification and property changes, hence have potential impact on both science and technology. This work reports findings of the atomic and nanoscale details of the glass–water interfacial reactions revealed by applying reactive force field (ReaxFF) based molecular dynamics (MD) simulations, from which the key mechanisms of the ion exchange, as well as the kinetics of associated interfacial reactions, are elucidated. It was found that the Na+ and H+ ion exchange can happen between two oxygen ions on a single silicon oxygen tetrahedron or adjacent tetrahedra. In addition, the clustered reaction of two non-bridging oxygens mediated by an adjacent water molecule was also identified. The latter reaction might be the main mechanism of water transport after initial surface reactions that consume the non-bridging oxygen species on the surface. Water molecules thus can play two roles: as an intermediate during the proton transfer processes and as a terminator of the clustered reactions. Statistical analyses were performed to obtain reaction kinetics and the results show that silanol formation is a more favored process than the silanol re-formation within the first 3 ns of interfacial reactions. The results obtained thus shed lights on the complex ion-exchange mechanisms during glass hydration and enable more detailed understanding of the corrosion and glass–water interactions of silicate glasses.
format	article
author	Lu Deng Katsuaki Miyatani Michinori Suehara Shin-ichi Amma Madoka Ono Shingo Urata Jincheng Du
author_facet	Lu Deng Katsuaki Miyatani Michinori Suehara Shin-ichi Amma Madoka Ono Shingo Urata Jincheng Du
author_sort	Lu Deng
title	Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses
title_short	Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses
title_full	Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses
title_fullStr	Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses
title_full_unstemmed	Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses
title_sort	ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/a1ecf7ae08864f099b329bbb54ffe3a4
work_keys_str_mv	AT ludeng ionexchangemechanismsandinterfacialreactionkineticsduringaqueouscorrosionofsodiumsilicateglasses AT katsuakimiyatani ionexchangemechanismsandinterfacialreactionkineticsduringaqueouscorrosionofsodiumsilicateglasses AT michinorisuehara ionexchangemechanismsandinterfacialreactionkineticsduringaqueouscorrosionofsodiumsilicateglasses AT shinichiamma ionexchangemechanismsandinterfacialreactionkineticsduringaqueouscorrosionofsodiumsilicateglasses AT madokaono ionexchangemechanismsandinterfacialreactionkineticsduringaqueouscorrosionofsodiumsilicateglasses AT shingourata ionexchangemechanismsandinterfacialreactionkineticsduringaqueouscorrosionofsodiumsilicateglasses AT jinchengdu ionexchangemechanismsandinterfacialreactionkineticsduringaqueouscorrosionofsodiumsilicateglasses
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Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses

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