Changes in surface structure of sodium aluminoborosilicate glasses during aqueous corrosion analyzed by using NMR

Ohkubo, Takahiro; Iwadate, Yasuhiko; Deguchi, K.; Ohki, Shinobu; Shimizu, Tadashi

doi:10.1016/j.jpcs.2014.10.018

Cited by 6 publications

(6 citation statements)

References 41 publications

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“…Table shows the population of the coordination numbers of Si, B, and Al, which are obtained from all configurations during the simulation period. The populations of B III and B IV in the glass are in good agreement with the experimental NMR study (65% and 35%) . Minor five‐coordinate Si and Al (Si V and Al V ) were confirmed in both the glass and melt.…”

Section: Resultssupporting

confidence: 85%

Insights from ab initio molecular dynamics simulations for a multicomponent oxide glass

et al. 2017

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It remains a challenge to establish structural models of multicomponent oxide glass systems. In this study, we have investigated 68.3SiO2–16.1B2O3–4.2Al2O3–11.4Na2O glass and melt structures by ab initio molecular dynamics (AIMD) simulations. The atomic configurations obtained from AIMD simulations were validated against 17O solid‐state NMR spectrum under 24.0 T and neutron diffraction data, and excellent agreement was achieved. The bond lengths, angles, and coordination geometries were statistically analyzed for each atomic species. Here we particularly address the role of minor atomic species such as five‐coordinate Si (SiV) and Al (AlV). The SiV–O bond lengths and O–SiV–O angle distribution in the glass indicated 1.718 Å and three peaks at 90°, 120°, and 175°, which are assigned to a coordination geometry of the trigonal bipyramidal structure. Ring statistic analysis revealed that SiV and AlV were found to preferentially contribute to the formation of small ring sizes.

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Section: Resultssupporting

confidence: 85%

Insights from ab initio molecular dynamics simulations for a multicomponent oxide glass

et al. 2017

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“…The number of Na + in the gels was 28, as determined from the concentration profile of Na in the altered layer 32 . A small amount of Na absorbed in the altered layer was also reported by solid-state NMR spectroscopy 39 .…”

Section: Methodssupporting

confidence: 57%

Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores

Ohkubo

Gin

Collin

et al. 2018

Sci Rep

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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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“…This method, widely utilized by Maciel and others [59], allows for the study and optimization of glass surface chemistries for a variety of applications. More recently, similar approaches have been used to understand glass corrosion by aqueous media, examining the proton interaction with other elements like 29 Si, 31 P and 23 Na, all to better understand glass corrosion [60] and nuclear waste sequestration [61], to name just a couple of prominent uses. There are also some key examples of where 1 H NMR has been used to study the hydrogen environment in bulk inorganic glasses.…”

Section: Current State Of Glass Nmrmentioning

confidence: 99%

NMR Spectroscopy in Glass Science: A Review of the Elements

Youngman

2018

Materials

152

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The study of inorganic glass structure is critically important for basic glass science and especially the commercial development of glasses for a variety of technological uses. One of the best means by which to achieve this understanding is through application of solid-state nuclear magnetic resonance (NMR) spectroscopy, which has a long and interesting history. This technique is element specific, but highly complex, and thus, one of the many inquiries made by non-NMR specialists working in glass science is what type of information and which elements can be studied by this method. This review presents a summary of the different elements that are amenable to the study of glasses by NMR spectroscopy and provides examples of the type of atomic level structural information that can be achieved. It serves to inform the non-specialist working in glass science and technology about some of the benefits and challenges involved in the study of inorganic glass structure using modern, readily-available NMR methods.

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Changes in surface structure of sodium aluminoborosilicate glasses during aqueous corrosion analyzed by using NMR

Cited by 6 publications

References 41 publications

Insights from ab initio molecular dynamics simulations for a multicomponent oxide glass

Insights from ab initio molecular dynamics simulations for a multicomponent oxide glass

Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores

NMR Spectroscopy in Glass Science: A Review of the Elements

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