Experimental determination of the effect of the ratio of B/Al on glass dissolution along the nepheline (NaAlSiO4)–malinkoite (NaBSiO4) join

Pierce, Eric M.; Reed, Lunde R.; Shaw, Wendy J.; McGrail, B. Peter; Icenhower, Jonathan P.; Windisch, Charles F.; Cordova, Elsa A.; Broady, J.

doi:10.1016/j.gca.2009.09.006

Cited by 90 publications

(164 citation statements)

References 91 publications

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“…Si MAS-NMR data such as that reported by Pierce et al (2010) for multicomponent (B, Al, Si, O, Na) glasses with compositions representative of nuclear waste glasses. These selections will allow for validation of the calculated bulk glass and surface structures.…”

mentioning

confidence: 83%

“…Unfortunately, this type of data cannot be collected for glass dissolution because X-ray reflectivity is only useful for crystalline materials. However, information on bulk glass, glass surface, and glass gel structures is available from nuclear magnetic resonance (NMR) data (e.g., Pierce et al, 2010). Quantitative structural data about the local chemical environments of different glass species can be determined by NMR and used to define the extent of disorder in the tetrahedral network structure, the role of minor structural species such as Al cations with five instead of four oxygen neighbors, and the positions of non-bridging oxygens in certain glass compositions.…”

Section: Stage 1 Far-from Equilibrium Dissolutionmentioning

confidence: 99%

“…The second suite of data that has been selected for use in validation is the suite of glasses along the nepheline (NaAlSiO 4 )-malinkoite (NaBSiO 4 ) join studied by Pierce et al (2010). Pierce et al (2010) used 27 Al and 29 Si MAS-NMR spectroscopy to analyze the structure of unreacted glasses prior to conducting single-pass flow-through (SPFT) experiments under neutral to alkaline conditions.…”

Section: Experimental Validationmentioning

confidence: 99%

“…Pierce et al (2010) used 27 Al and 29 Si MAS-NMR spectroscopy to analyze the structure of unreacted glasses prior to conducting single-pass flow-through (SPFT) experiments under neutral to alkaline conditions. Structural properties for the glasses along this join that were determined spectroscopically include the coordination numbers of Al, Si, and B in the glasses, the distribution of three-fold boron between ring and non-ring moieties and the changes in boron coordination as a function of B/Al ratio.…”

Section: Experimental Validationmentioning

confidence: 99%

“…These simulated glasses may be generated using two different force field models (e.g., Pedone et al, 2006 andGarofalini, 2001) to determine which model best reproduces observed BO 3 :BO 4 distributions. Then we will either develop models for a suite of (Na,Ca)-aluminosilicate glasses analogous to those studied by Mellott (Alfred University) and Pantano (PennState-NEUP), or move forward to developing models for the glasses along the nepheline (NaAlSiO 4 )-malinkoite (NaBSiO 4 ) join studied by Pierce et al (2010). The choice of simple system glasses that will be studied may be revised to better coordinate with ongoing NMR research conducted by K. Murphy, C. Pantano, and K. Mueller (Nuclear Energy -University Program; PNNL and PSU).…”

Section: Overall Approachmentioning

confidence: 99%

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Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

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This report summarizes research performed for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Subcontinuum and Upscaling Task. The work conducted focused on developing a roadmap to include molecular scale, mechanistic information in continuum-scale models of nuclear waste glass dissolution. This information is derived from molecular-scale modeling efforts that are validated through comparison with experimental data. In addition to developing a master plan to incorporate a subcontinuum mechanistic understanding of glass dissolution into continuum models, methods were developed to generate constitutive dissolution rate expressions from quantum calculations, force field models were selected to generate multicomponent glass structures and gel layers, classical molecular modeling was used to study diffusion through nanopores analogous to those in the interfacial gel layer, and a micro-continuum model (KµC) was developed to study coupled diffusion and reaction at the glass-gel-solution interface. We would also like to acknowledge discussions with the International Corrosion Working Group members including Stéphane Gin,

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mentioning

confidence: 83%

Section: Stage 1 Far-from Equilibrium Dissolutionmentioning

confidence: 99%

Section: Experimental Validationmentioning

confidence: 99%

Section: Experimental Validationmentioning

confidence: 99%

Section: Overall Approachmentioning

confidence: 99%

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Interfaces, the boundary that separates two or more chemical compositions and/or phases of matter, alters basic chemical and physical properties including the thermodynamics of selectivity, transition states, and pathways of chemical reactions, nucleation events and phase growth, and kinetic barriers and mechanisms for mass transport and heat transport. While progress has been made in advancing more interface-sensitive experimental approaches, their interpretation requires new theoretical methods and models that in turn can further elaborate on the microscopic physics that make interfacial chemistry so unique compared to the bulk phase. In this review, we describe some of the most recent theoretical efforts in modeling interfaces, and what has been learned about the transport and chemical transformations that occur at the air-liquid and solid-liquid interfaces.

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Experimental determination of the effect of the ratio of B/Al on glass dissolution along the nepheline (NaAlSiO4)–malinkoite (NaBSiO4) join

Cited by 90 publications

References 91 publications

Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

Chemical transformations and transport phenomena at interfaces

Decoding crystallization behavior of aluminoborosilicate glasses: From structural descriptors to Quantitative Structure – Property Relationship (QSPR) based predictive models

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