Quantum-mechanical determination of the incorporation of pentavalent plutonium into carbonate and sulfate minerals

Gebarski, Benjamin B.; Becker, Udo

doi:10.1016/j.gca.2019.10.015

Title: Quantum-mechanical determination of the incorporation of pentavalent plutonium into carbonate and sulfate minerals

Authors:

;

Publication Date:: 2020-01-01

Sponsoring Org.:: USDOE

OSTI Identifier:: 1579268

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Geochimica et Cosmochimica Acta

Additional Journal Information:: Journal Name: Geochimica et Cosmochimica Acta Journal Volume: 269 Journal Issue: C; Journal ID: ISSN 0016-7037

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Citation Formats


                    Gebarski, Benjamin B., and Becker, Udo. Quantum-mechanical determination of the incorporation of pentavalent plutonium into carbonate and sulfate minerals.  United States: N. p., 2020. 
Web.  doi:10.1016/j.gca.2019.10.015.

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                    Gebarski, Benjamin B., & Becker, Udo. Quantum-mechanical determination of the incorporation of pentavalent plutonium into carbonate and sulfate minerals.  United States.  https://doi.org/10.1016/j.gca.2019.10.015

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                    Gebarski, Benjamin B., and Becker, Udo. Wed .  
"Quantum-mechanical determination of the incorporation of pentavalent plutonium into carbonate and sulfate minerals".  United States.  https://doi.org/10.1016/j.gca.2019.10.015.

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@article{osti_1579268,

  title        = {Quantum-mechanical determination of the incorporation of pentavalent plutonium into carbonate and sulfate minerals},

  author       = {Gebarski, Benjamin B. and Becker, Udo},

  abstractNote = {},

  doi          = {10.1016/j.gca.2019.10.015},

  journal      = {Geochimica et Cosmochimica Acta},

  number       = C,

  volume       = 269,

  place        = {United States},

  year         = {2020},

  month        = {1}

}

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Title: Quantum-mechanical determination of the incorporation of pentavalent plutonium into carbonate and sulfate minerals

Citation Formats

Spent Nuclear Fuel journal, December 2006

Generalized Gradient Approximation Made Simple journal, October 1996

Nanoscale analysis of the morphology and surface stability of calcium carbonate polymorphs journal, April 2013

Long-term storage of spent nuclear fuel journal, February 2015

Neptunium redox speciation journal, January 2001

Neptunyl Compounds: Polyhedron Geometries, Bond-Valence Parameters, and Structural Hierarchy journal, December 2008

Oxidation Studies of Dipositive Actinide Ions, An 2+ (An = Th, U, Np, Pu, Am) in the Gas Phase: Synthesis and Characterization of the Isolated Uranyl, Neptunyl, and Plutonyl Ions UO 2 2+ (g), NpO 2 2+ (g), and PuO 2 2+ (g) journal, March 2005

Neptunium incorporation in sodium-substituted metaschoepite journal, April 2007

Quantum-mechanical evaluation of Np-incorporation into studtite journal, August 2010

Mineral replacement reactions: from macroscopic observations to microscopic mechanisms journal, October 2002

The Mineral-Water Interface: Where Minerals React with the Environment journal, June 2013

Radiation effects in nuclear waste forms for high-level radioactive waste journal, January 1995

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models journal, January 2016

Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species journal, August 2009

Reevaluation of the Born model of ion hydration journal, December 1985

Redox speciation of plutonium journal, May 1997

The interaction of Np(V)O2+ with common mineral surfaces in dilute aqueous solutions and seawater journal, September 1984

First-Principles Calculations of PuO2 x journal, July 2003

Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution journal, January 2010

An all‐electron numerical method for solving the local density functional for polyatomic molecules journal, January 1990

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient journal, January 1993

Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements journal, January 1987

Synthesis, Structure, and Magnetism of Np 2 O 5 journal, March 2007

Neptunium substitution in synthetic uranophane and soddyite journal, November 2007

The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species journal, August 2001

The redox chemistry of Pu(V)O2+ interaction with common mineral surfaces in dilute solutions and seawater journal, December 1985

Kink Dynamics and Step Growth on Barium Sulfate (001): A Hydrothermal Scanning Probe Microscopy Study journal, August 2000

The thermodynamics of solvation of ions. Part 2.—The enthalpy of hydration at 298.15 K journal, January 1987

Quantum Chemical Calculations of Reduction Potentials of AnO 2 2+ /AnO 2 + (An = U, Np, Pu, Am) and Fe 3+ /Fe 2+ Couples journal, July 2006

Np-incorporation into uranyl phases: A quantum–mechanical evaluation journal, March 2013

Quantum-Mechanical Methods for Quantifying Incorporation of Contaminants in Proximal Minerals journal, July 2014

Electronic structure and optical properties of plutonium dioxide from first-principles calculations journal, May 2014

Redox speciation of plutonium in natural waters journal, January 1991

Simultaneous Adsorption and Incorporation of Sr 2+ at the Barite (001)–Water Interface journal, December 2018

A Theoretical Study of the Inner-Sphere Disproportionation Reaction Mechanism of the Pentavalent Actinyl Ions journal, August 2007

Determining the kinetics of discrete aqueous redox reaction sub-steps using computational methods: Application to reactions of plutonyl (PuO 2 +/2+ ) with Fe 2+ , Fe 3+ , and hydroxyl radical (•OH) journal, November 2018

Nuclear waste forms for actinides journal, March 1999

Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution journal, July 2006

Limiting transport properties and hydration numbers of actinyl ions in pure water journal, January 2004

Atomistic calculations of the thermodynamic properties of mixing for tetravalent metal dioxide solid solutions: (Zr, Th, Ce)O2 journal, January 2013

Ab Initio Thermodynamics of Hydrated Calcium Carbonates and Calcium Analogues of Magnesium Carbonates: Implications for Carbonate Crystallization Pathways journal, January 2018

Incorporation mechanisms of actinide elements into the structures of U6+ phases formed during the oxidation of spent nuclear fuel journal, May 1997

Thermodynamics of solvation of ions. Part 5.—Gibbs free energy of hydration at 298.15 K journal, January 1991

Evolution of spent nuclear fuel in dry storage conditions for millennia and beyond journal, August 2014

Structural Periodicity in Plutonium(IV) Sulfates journal, June 2011

Uranium Mineralogy and Neptunium Mobility journal, December 2006

Actinide speciation in the environment journal, June 2007

Incorporation of Np(V) and U(VI) in carbonate and sulfate minerals crystallized from aqueous solution journal, February 2015

Determination of total plutonium content in spent nuclear fuel assemblies with the differential die-away self-interrogation instrument journal, November 2014

Pu(V) as the stable form of oxidized plutonium in natural waters journal, February 1986

A simple empirical model describing the thermodynamics of hydration of ions of widely varying charges, sizes, and shapes journal, August 1994

Relativistic XANES calculations of Pu hydrates journal, April 1998

Ferric garnet matrices for immobilization of actinides journal, May 2013

Atomistic Simulations of Uranium Incorporation into Iron (Hydr)Oxides journal, April 2011

Plutonium fingerprinting in nuclear forensics of spent nuclear fuel journal, November 2015

Eu(III), Sm(III), Np(V), Pu(V), and Pu(IV) sorption to calcite journal, January 2005

Spent Nuclear Fuel
journal, December 2006

Generalized Gradient Approximation Made Simple
journal, October 1996

Nanoscale analysis of the morphology and surface stability of calcium carbonate polymorphs
journal, April 2013

Long-term storage of spent nuclear fuel
journal, February 2015

Neptunium redox speciation
journal, January 2001

Neptunyl Compounds: Polyhedron Geometries, Bond-Valence Parameters, and Structural Hierarchy
journal, December 2008

Oxidation Studies of Dipositive Actinide Ions, An ²⁺ (An = Th, U, Np, Pu, Am) in the Gas Phase: Synthesis and Characterization of the Isolated Uranyl, Neptunyl, and Plutonyl Ions UO ₂ ²⁺ (g), NpO ₂ ²⁺ (g), and PuO ₂ ²⁺ (g)
journal, March 2005

Neptunium incorporation in sodium-substituted metaschoepite
journal, April 2007

Quantum-mechanical evaluation of Np-incorporation into studtite
journal, August 2010

Mineral replacement reactions: from macroscopic observations to microscopic mechanisms
journal, October 2002

The Mineral-Water Interface: Where Minerals React with the Environment
journal, June 2013

Radiation effects in nuclear waste forms for high-level radioactive waste
journal, January 1995

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models
journal, January 2016

Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species
journal, August 2009

Reevaluation of the Born model of ion hydration
journal, December 1985

Redox speciation of plutonium
journal, May 1997

The interaction of Np(V)O2+ with common mineral surfaces in dilute aqueous solutions and seawater
journal, September 1984

First-Principles Calculations of PuO2 x
journal, July 2003

Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution
journal, January 2010

An all‐electron numerical method for solving the local density functional for polyatomic molecules
journal, January 1990

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
journal, January 1993

Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements
journal, January 1987

Synthesis, Structure, and Magnetism of Np ₂ O ₅
journal, March 2007

Neptunium substitution in synthetic uranophane and soddyite
journal, November 2007

The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species
journal, August 2001

The redox chemistry of Pu(V)O2+ interaction with common mineral surfaces in dilute solutions and seawater
journal, December 1985

Kink Dynamics and Step Growth on Barium Sulfate (001): A Hydrothermal Scanning Probe Microscopy Study
journal, August 2000

The thermodynamics of solvation of ions. Part 2.—The enthalpy of hydration at 298.15 K
journal, January 1987

Quantum Chemical Calculations of Reduction Potentials of AnO ₂ ²⁺ /AnO ₂ ⁺ (An = U, Np, Pu, Am) and Fe ³⁺ /Fe ²⁺ Couples
journal, July 2006

Np-incorporation into uranyl phases: A quantum–mechanical evaluation
journal, March 2013

Quantum-Mechanical Methods for Quantifying Incorporation of Contaminants in Proximal Minerals
journal, July 2014

Electronic structure and optical properties of plutonium dioxide from first-principles calculations
journal, May 2014

Redox speciation of plutonium in natural waters
journal, January 1991

Simultaneous Adsorption and Incorporation of Sr ²⁺ at the Barite (001)–Water Interface
journal, December 2018

A Theoretical Study of the Inner-Sphere Disproportionation Reaction Mechanism of the Pentavalent Actinyl Ions
journal, August 2007

Determining the kinetics of discrete aqueous redox reaction sub-steps using computational methods: Application to reactions of plutonyl (PuO ₂ ^+/2+ ) with Fe ²⁺ , Fe ³⁺ , and hydroxyl radical (•OH)
journal, November 2018

Nuclear waste forms for actinides
journal, March 1999

Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution
journal, July 2006

Limiting transport properties and hydration numbers of actinyl ions in pure water
journal, January 2004

Atomistic calculations of the thermodynamic properties of mixing for tetravalent metal dioxide solid solutions: (Zr, Th, Ce)O2
journal, January 2013

Ab Initio Thermodynamics of Hydrated Calcium Carbonates and Calcium Analogues of Magnesium Carbonates: Implications for Carbonate Crystallization Pathways
journal, January 2018

Incorporation mechanisms of actinide elements into the structures of U6+ phases formed during the oxidation of spent nuclear fuel
journal, May 1997

Thermodynamics of solvation of ions. Part 5.—Gibbs free energy of hydration at 298.15 K
journal, January 1991

Evolution of spent nuclear fuel in dry storage conditions for millennia and beyond
journal, August 2014

Structural Periodicity in Plutonium(IV) Sulfates
journal, June 2011

Uranium Mineralogy and Neptunium Mobility
journal, December 2006

Actinide speciation in the environment
journal, June 2007

Incorporation of Np(V) and U(VI) in carbonate and sulfate minerals crystallized from aqueous solution
journal, February 2015

Determination of total plutonium content in spent nuclear fuel assemblies with the differential die-away self-interrogation instrument
journal, November 2014

Pu(V) as the stable form of oxidized plutonium in natural waters
journal, February 1986

A simple empirical model describing the thermodynamics of hydration of ions of widely varying charges, sizes, and shapes
journal, August 1994

Relativistic XANES calculations of Pu hydrates
journal, April 1998

Ferric garnet matrices for immobilization of actinides
journal, May 2013

Atomistic Simulations of Uranium Incorporation into Iron (Hydr)Oxides
journal, April 2011

Plutonium fingerprinting in nuclear forensics of spent nuclear fuel
journal, November 2015

Eu(III), Sm(III), Np(V), Pu(V), and Pu(IV) sorption to calcite
journal, January 2005