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Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations

https://doi.org/10.1039/c6cp03076a
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Short‐Range Structure of Yttrium Alumino‐Silicate Glass for Cancer Radiotherapy: Car–Parrinello Molecular Dynamics Simulations
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An Investigation on the Valency State of Molybdenum in Glasses with and without Fission Products
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Oxidation-reduction equilibrium in glass
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An Introduction to Nuclear Waste Immobilisation
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An Introduction to Nuclear Waste Immobilisation
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Ab initio molecular dynamics simulations of structural changes associated with the incorporation of fluorine in bioactive phosphate glasses
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Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
inferredcites →https://doi.org/10.1016/j.jnoncrysol.2013.08.007openalex-snapshot
Mechanisms of boron coordination change between borosilicate glasses and melts
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Environment and oxidation state of molybdenum in simulated high level nuclear waste glass compositions
inferredcites →https://doi.org/10.1016/j.jnucmat.2009.10.059openalex-snapshot
Structural investigations of borosilicate glasses containing MoO3 by MAS NMR and Raman spectroscopies
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Local structures of MD-modeled vitreous silica and sodium silicate glasses
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Density–structure relations in mixed-alkali borosilicate glasses by 29Si and 11B MAS–NMR
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Molecular dynamics simulations of soda–lime–silicate glasses
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Structural properties of glassy and liquid sodium tetrasilicate: comparison between ab initio and classical molecular dynamics simulations
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A neutron diffraction, isotopic substitution study of the structure of Li2O·2SiO2 glass
inferredcites →https://doi.org/10.1016/s0022-3115(03)00277-0openalex-snapshot
Structural role of molybdenum in nuclear glasses: an EXAFS study
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DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package
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Development of glasses for the vitrification of high level liquid waste (HLLW) in a joule heated ceramic melter
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Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 1. Carboxylic acids, amides, and the C:O.cntdot..cntdot..cntdot.H- hydrogen bonds
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THE ATOMIC ARRANGEMENT IN GLASS
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Ab Initio Molecular Dynamics Study of 45S5 Bioactive Silicate Glass
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Fluorine Environment in Bioactive Glasses: ab Initio Molecular Dynamics Simulations
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The immobilization of high level radioactive wastes using ceramics and glasses
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ESR and Optical Absorption Study of Mo3+ in a Phosphate Glass
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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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inferredcites →https://doi.org/10.1103/physrevb.54.1703openalex-snapshot
Separable dual-space Gaussian pseudopotentials
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Structural and electronic properties of the sodium tetrasilicate glass Na2Si4O9 from classical andab initiomolecular dynamics simulations
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inferredcites →https://doi.org/10.1103/physrevb.70.214205openalex-snapshot
Photoelasticity of sodium silicate glass from first principles
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Silica glass structure generation forab initiocalculations using small samples of amorphous silica
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Structure and dynamics of bioactive phosphosilicate glasses and melts fromab initiomolecular dynamics simulations
inferredcites →https://doi.org/10.1103/physrevb.78.172102openalex-snapshot
First-principles calculations of structural changes in B2O3 glass under pressure
inferredcites →https://doi.org/10.1103/physrevb.91.134202openalex-snapshot
First-principles study of a sodium borosilicate glass-former. II. The glass state
inferredcites →https://doi.org/10.1103/physrevlett.74.4682openalex-snapshot
Structural and Electronic Properties of Liquid and Amorphous Si O2 : AnAb InitioMolecular Dynamics Study
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Generalized Gradient Approximation Made Simple
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The automatic searching for chemical bonds in inorganic crystal structures
inferredcites →https://doi.org/10.1107/s0108768185002063openalex-snapshot
Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database
inferredcites →https://doi.org/10.1107/s0567739473000689openalex-snapshot
Empirical bond-strength–bond-length curves for oxides
inferredcites →https://doi.org/10.1111/j.1551-2916.2006.01467.xopenalex-snapshot
Effect of Molybdenum on the Structure and on the Crystallization of SiO 2 –Na 2 O–CaO–B 2 O 3 Glasses
inferredcites →https://doi.org/10.1111/j.1551-2916.2010.04066.xopenalex-snapshot
Composition–Structure Relationships in Simplified Nuclear Waste Glasses: 1. Mixed Alkali Borosilicate Glasses
inferredcites →https://doi.org/10.1180/002646100549472openalex-snapshot
Cationic ordering in oxide glasses: the example of transition elements
inferredcites →https://doi.org/10.2113/gscanmin.44.3.731openalex-snapshot
STRUCTURAL ENVIRONMENTS AROUND MOLYBDENUM IN SILICATE GLASSES AND MELTS. I. INFLUENCE OF COMPOSITION AND OXYGEN FUGACITY ON THE LOCAL STRUCTURE OF MOLYBDENUM

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.2139/ssrn.4713649openalex-extracted
Research on Calcination Thermal Decomposition Process of High-Level Liquid Waste Based on Two-Step Vitrification
inferred← citeshttps://doi.org/10.2139/ssrn.4713652openalex-extracted
Research on Calcination Thermal Decomposition Process of High-Level Liquid Waste Based on Two-Step Vitrification
inferred← citeshttps://doi.org/10.1007/s41779-023-00866-yopenalex-snapshot
Structural and physical properties of Ce1-xKxMoO3 for x = 0.0, 0.2, and 0.4 prepared by sol–gel method
inferred← citeshttps://doi.org/10.1016/j.anucene.2023.110175openalex-snapshot
Reflective reviews on Japanese high-level waste (HLW) vitrification – Exploring the obstacles encountered in active tests at Rokkasho
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A novel computational methodology to design solar radiation absorbing glass
inferred← citeshttps://doi.org/10.1016/j.jnoncrysol.2023.122714openalex-snapshot
Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2018.08.004openalex-snapshot
Impact of rare earth ion size on the phase evolution of MoO3-containing aluminoborosilicate glass-ceramics
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120048openalex-snapshot
Partition model for trace elements between liquid metal and silicate melts involving the interfacial transition structure: An exploratory two-phase first-principles molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.nocx.2022.100115openalex-snapshot
Interatomic potentials for oxide glasses: Past, present, and future
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b09158openalex-snapshot
Compositional Dependence of Solubility/Retention of Molybdenum Oxides in Aluminoborosilicate-Based Model Nuclear Waste Glasses
inferred← citeshttps://doi.org/10.1021/jacs.9b12073openalex-snapshot
Ab Initio Molecular Dynamics of CdSe Quantum-Dot-Doped Glasses
inferred← citeshttps://doi.org/10.1080/00223131.2018.1509029openalex-snapshot
Continuous separation of molybdenum and zirconium from simulated high-level liquid waste with a Taylor–Couette contactor
inferred← citeshttps://doi.org/10.1080/00295450.2023.2266612openalex-snapshot
Issues Associated with Yellow Phase Formation and Other Disruptions in Japanese High-Level Waste Vitrification and Their Improvement
inferred← citeshttps://doi.org/10.1088/1361-6463/ab77deopenalex-snapshot
Quench-rate and size-dependent behaviour in glassy Ge2Sb2Te5 models simulated with a machine-learned Gaussian approximation potential
inferred← citeshttps://doi.org/10.1088/1361-648x/aae340openalex-snapshot
Ab initio computer simulations of non-equilibrium radiation-induced cascades in amorphous Ge 2 Sb 2 Te 5
inferred← citeshttps://doi.org/10.1088/2053-1591/ab82caopenalex-snapshot
Effect of V2O5 on crystallization tendency and chemical durability of Mo-bearing aluminoborosilicate glass
inferred← citeshttps://doi.org/10.1111/ijag.16680openalex-snapshot
Effect of Fe 2 O 3 on the structure and properties of Mo‐containing borosilicate glasses for nuclear waste immobilization
inferred← citeshttps://doi.org/10.1111/jace.15269openalex-snapshot
Insights from ab initio molecular dynamics simulations for a multicomponent oxide glass
inferred← citeshttps://doi.org/10.1111/jace.16406openalex-snapshot
Crystallization study of rare earth and molybdenum containing nuclear waste glass ceramics
inferred← citeshttps://doi.org/10.1111/jace.17761openalex-snapshot
Ab initio molecular dynamics simulation of the structural and electronic properties of aluminoborosilicate glass
inferred← citeshttps://doi.org/10.1111/jace.18614openalex-snapshot
Ab initio molecular dynamics simulation of structural and elastic properties of SiO 2 –P 2 O 5 –Al 2 O 3 –Na 2 O glass
inferred← citeshttps://doi.org/10.1111/jace.71111openalex-snapshot
Oxidation States and Local Environment of Molybdenum in a Simplified Nuclear Waste Glass Under Reducing Conditions
inferred← citeshttps://doi.org/10.1134/s0020168521010052openalex-snapshot
Structure and Thermal Properties of High-Alkali Molybdenum-Containing Borosilicate Host Materials
inferred← citeshttps://doi.org/10.70675/190fb8d9za7bez4cd7z809fzb484d998df4eopenalex-snapshot
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