The role of cations in uranyl nanocluster association: a molecular dynamics study

doi:10.1039/C9CP05138D

Title: The role of cations in uranyl nanocluster association: a molecular dynamics study

Abstract

The aggregation of uranyl nanoclusters is investigated with molecular dynamics simulations.

Authors:

^[1];

^[2];

^[1];

^[2];

^[1]

Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, USA
Department of Chemistry, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, USA

Publication Date:: 2020-01-29

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1581198

Grant/Contract Number:: SC0001089

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP (Print)

Additional Journal Information:: Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 22 Journal Issue: 4; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Newcomb, Ken, Bernales, Varinia, Tiwari, Surya Prakash, Gagliardi, Laura, and Maginn, Edward J. The role of cations in uranyl nanocluster association: a molecular dynamics study.  United Kingdom: N. p., 2020. 
        Web.  doi:10.1039/C9CP05138D.

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                    Newcomb, Ken, Bernales, Varinia, Tiwari, Surya Prakash, Gagliardi, Laura, & Maginn, Edward J. The role of cations in uranyl nanocluster association: a molecular dynamics study.  United Kingdom.  doi:10.1039/C9CP05138D.

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                    Newcomb, Ken, Bernales, Varinia, Tiwari, Surya Prakash, Gagliardi, Laura, and Maginn, Edward J. Wed .  
        "The role of cations in uranyl nanocluster association: a molecular dynamics study".  United Kingdom.  doi:10.1039/C9CP05138D.

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@article{osti_1581198,

  title        = {The role of cations in uranyl nanocluster association: a molecular dynamics study},

  author       = {Newcomb, Ken and Bernales, Varinia and Tiwari, Surya Prakash and Gagliardi, Laura and Maginn, Edward J.},

  abstractNote = {The aggregation of uranyl nanoclusters is investigated with molecular dynamics simulations.},

  doi          = {10.1039/C9CP05138D},

  journal      = {Physical Chemistry Chemical Physics. PCCP (Print)},

  number       = 4,

  volume       = 22,

  place        = {United Kingdom},

  year         = {2020},

  month        = {1}

}

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DOI: 10.1039/C9CP05138D

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Title: The role of cations in uranyl nanocluster association: a molecular dynamics study

Abstract

Citation Formats

New relativistic ANO basis sets for actinide atoms journal, June 2005

Assessment of a long-range corrected hybrid functional journal, December 2006

Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications journal, October 2014

Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water journal, January 2013

Nanoscale uranium-based cage clusters inspired by uranium mineralogy journal, February 2011

MOLCAS 7: The Next Generation journal, January 2010

Force fields for divalent cations based on single-ion and ion-pair properties journal, January 2013

Expanding the Crystal Chemistry of Actinyl Peroxides: Open Sheets of Uranyl Polyhedra in Na 5 [(UO 2 ) 3 (O 2 ) 4 (OH) 3 ](H 2 O) 13 journal, August 2006

Tests of functionals for systems with fractional electron number journal, April 2007

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions journal, May 2009

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals journal, May 2007

Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide journal, May 1994

Cation-Dependent Hierarchical Assembly of U60 Nanoclusters into Macro-Ion Assemblies Imaged via Cryogenic Transmission Electron Microscopy journal, December 2015

Protein Folding Kinetics and Thermodynamics from Atomistic Simulations journal, June 2006

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Dynamics of actinyl ions in water: a molecular dynamics simulation study journal, January 2014

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases journal, February 2012

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal, May 1992

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set December 2003

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers journal, September 2015

Exchange Monte Carlo Method and Application to Spin Glass Simulations journal, June 1996

A molecular dynamics investigation of actinyl–ligand speciation in aqueous solution journal, January 2018

Clusters of Actinides with Oxide, Peroxide, or Hydroxide Bridges journal, October 2012

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon journal, January 1993

Replica-exchange molecular dynamics method for protein folding journal, November 1999

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations journal, July 2008

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SSAGES: Software Suite for Advanced General Ensemble Simulations journal, January 2018

The missing term in effective pair potentials journal, November 1987

Adaptive biasing force method for scalar and vector free energy calculations journal, April 2008

Polymorphism in Alkali Metal Uranyl Nitrates: Synthesis and Crystal Structure of γ-K(UO2)(NO3)3 journal, July 2011

Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials journal, January 2003

Segmented contraction scheme for small-core actinide pseudopotential basis sets journal, March 2004

Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer journal, January 2017

Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals journal, August 2006

New relativistic ANO basis sets for actinide atoms
journal, June 2005

Assessment of a long-range corrected hybrid functional
journal, December 2006

Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications
journal, October 2014

Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water
journal, January 2013

Nanoscale uranium-based cage clusters inspired by uranium mineralogy
journal, February 2011

MOLCAS 7: The Next Generation
journal, January 2010

Force fields for divalent cations based on single-ion and ion-pair properties
journal, January 2013

Expanding the Crystal Chemistry of Actinyl Peroxides: Open Sheets of Uranyl Polyhedra in Na ₅ [(UO ₂ ) ₃ (O ₂ ) ₄ (OH) ₃ ](H ₂ O) ₁₃
journal, August 2006

Tests of functionals for systems with fractional electron number
journal, April 2007

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
journal, May 2007

Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide
journal, May 1994

Cation-Dependent Hierarchical Assembly of U60 Nanoclusters into Macro-Ion Assemblies Imaged via Cryogenic Transmission Electron Microscopy
journal, December 2015

Protein Folding Kinetics and Thermodynamics from Atomistic Simulations
journal, June 2006

Quantum electrodynamical corrections to the fine structure of helium
journal, January 1974

Dynamics of actinyl ions in water: a molecular dynamics simulation study
journal, January 2014

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
journal, February 2012

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set
December 2003

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
journal, September 2015

Exchange Monte Carlo Method and Application to Spin Glass Simulations
journal, June 1996

A molecular dynamics investigation of actinyl–ligand speciation in aqueous solution
journal, January 2018

Clusters of Actinides with Oxide, Peroxide, or Hydroxide Bridges
journal, October 2012

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

Replica-exchange molecular dynamics method for protein folding
journal, November 1999

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
journal, July 2008

Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
journal, June 1986

SSAGES: Software Suite for Advanced General Ensemble Simulations
journal, January 2018

The missing term in effective pair potentials
journal, November 1987

Adaptive biasing force method for scalar and vector free energy calculations
journal, April 2008

Polymorphism in Alkali Metal Uranyl Nitrates: Synthesis and Crystal Structure of γ-K(UO2)(NO3)3
journal, July 2011

Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
journal, January 2003

Segmented contraction scheme for small-core actinide pseudopotential basis sets
journal, March 2004

Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer
journal, January 2017

Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
journal, August 2006