skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: A molecular dynamics investigation of actinyl–ligand speciation in aqueous solution

Abstract

Actinyl ions (AnO 2 n+ ), the form in which actinides are commonly found in aqueous solution, are important species in the nuclear fuel cycle.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, USA
  2. Dave C. Swalm School of Chemical Engineering, Mississippi State University, Mississippi State, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1440370
Grant/Contract Number:  
SC0001089
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 23; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Newcomb, Ken, Tiwari, Surya Prakash, Rai, Neeraj, and Maginn, Edward J. A molecular dynamics investigation of actinyl–ligand speciation in aqueous solution. United Kingdom: N. p., 2018. Web. doi:10.1039/C8CP01944D.
Copy to clipboard
Newcomb, Ken, Tiwari, Surya Prakash, Rai, Neeraj, & Maginn, Edward J. A molecular dynamics investigation of actinyl–ligand speciation in aqueous solution. United Kingdom. doi:10.1039/C8CP01944D.
Copy to clipboard
Newcomb, Ken, Tiwari, Surya Prakash, Rai, Neeraj, and Maginn, Edward J. Mon . "A molecular dynamics investigation of actinyl–ligand speciation in aqueous solution". United Kingdom. doi:10.1039/C8CP01944D.
Copy to clipboard
@article{osti_1440370,
title = {A molecular dynamics investigation of actinyl–ligand speciation in aqueous solution},
author = {Newcomb, Ken and Tiwari, Surya Prakash and Rai, Neeraj and Maginn, Edward J.},
abstractNote = {Actinyl ions (AnO 2 n+ ), the form in which actinides are commonly found in aqueous solution, are important species in the nuclear fuel cycle.},
doi = {10.1039/C8CP01944D},
journal = {Physical Chemistry Chemical Physics},
number = 23,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Accepted Manuscript (Publisher)
Publisher's Version of Record
DOI: 10.1039/C8CP01944D
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

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

  • Pomogaev, Vladimir; Tiwari, Surya Prakash; Rai, Neeraj
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 38
  • DOI: 10.1039/c3cp52444b

Force Field Development for Actinyl Ions via Quantum Mechanical Calculations: An Approach to Account for Many Body Solvation Effects
journal, August 2012

  • Rai, Neeraj; Tiwari, Surya P.; Maginn, Edward J.
  • The Journal of Physical Chemistry B, Vol. 116, Issue 35
  • DOI: 10.1021/jp3028275

Uranyl−Peroxide Interactions Favor Nanocluster Self-Assembly
journal, November 2009

  • Sigmon, Ginger E.; Ling, Jie; Unruh, Daniel K.
  • Journal of the American Chemical Society, Vol. 131, Issue 46
  • DOI: 10.1021/ja907837u

Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution
journal, March 2008

  • Bühl, Michael; Sieffert, Nicolas; Golubnychiy, Volodymyr
  • The Journal of Physical Chemistry A, Vol. 112, Issue 11
  • DOI: 10.1021/jp710093w

Predicting Stability Constants for Uranyl Complexes Using Density Functional Theory
journal, March 2015

Constrained molecular dynamics and the mean potential for an ion pair in a polar solvent
journal, January 1989

Hydration of Actinyl(VI), MO2+2aq (M = U, Np, Pu). An NMR Study
journal, January 1998

Effect of Counterions on the Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study
journal, November 2009

  • Bühl, Michael; Schreckenbach, Georg; Sieffert, Nicolas
  • Inorganic Chemistry, Vol. 48, Issue 21
  • DOI: 10.1021/ic901298q

A Comparison of Neptunyl(V) and Neptunyl(VI) Solution Coordination: The Stability of Cation−Cation Interactions
journal, June 2008

  • Skanthakumar, S.; Antonio, Mark R.; Soderholm, L.
  • Inorganic Chemistry, Vol. 47, Issue 11
  • DOI: 10.1021/ic702478w

The Coordination of Uranyl in Water:  A Combined Quantum Chemical and Molecular Simulation Study
journal, October 2005

  • Hagberg, Daniel; Karlström, Gunnar; Roos, Björn O.
  • Journal of the American Chemical Society, Vol. 127, Issue 41
  • DOI: 10.1021/ja0526719

Osmotic coefficients of atomistic NaCl (aq) force fields
journal, April 2006

  • Hess, Berk; Holm, Christian; van der Vegt, Nico
  • The Journal of Chemical Physics, Vol. 124, Issue 16
  • DOI: 10.1063/1.2185105

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
journal, February 2008

  • Hess, Berk; Kutzner, Carsten; van der Spoel, David
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 3
  • DOI: 10.1021/ct700301q

Contact Ion Pair between Na + and PtCl 6 2- Favored in Methanol
journal, November 2003

  • Naidoo, Kevin J.; Lopis, Anton S.; Westra, Arjan N.
  • Journal of the American Chemical Society, Vol. 125, Issue 44
  • DOI: 10.1021/ja035326x

GROMACS: Fast, flexible, and free
journal, January 2005

  • Van Der Spoel, David; Lindahl, Erik; Hess, Berk
  • Journal of Computational Chemistry, Vol. 26, Issue 16
  • DOI: 10.1002/jcc.20291

A Debye–Hückel theory for electrostatic interactions in proteins
journal, August 1996

  • Ullner, Magnus; Woodward, Cliff E.; Jönsson, Bo
  • The Journal of Chemical Physics, Vol. 105, Issue 5
  • DOI: 10.1063/1.472046

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

  • Tiwari, Surya Prakash; Rai, Neeraj; Maginn, Edward J.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 17
  • DOI: 10.1039/C3CP54556C

Density functional study of aqueous uranyl(VI) fluoride complexes
journal, January 2009

Experimentally Consistent Ion Association Predicted for Metal Solutions from Free Energy Simulations
journal, June 2010

  • Matthews, Richard P.; Naidoo, Kevin J.
  • The Journal of Physical Chemistry B, Vol. 114, Issue 21
  • DOI: 10.1021/jp911823x

Coordination of the Neptunyl Ion with Carbonate Ions and Water:  A Theoretical Study
journal, March 2002

  • Gagliardi, Laura; Roos, Björn O.
  • Inorganic Chemistry, Vol. 41, Issue 5
  • DOI: 10.1021/ic011076e

Dynamics of ion pair interconversion in a polar solvent
journal, November 1990

  • Ciccotti, Giovanni; Ferrario, Mauro; Hynes, James T.
  • The Journal of Chemical Physics, Vol. 93, Issue 10
  • DOI: 10.1063/1.459437

Mechanism of Water Exchange in Aqueous Uranyl(VI) Ion. A Density Functional Molecular Dynamics Study
journal, May 2006

  • Bühl, Michael; Kabrede, Hendrik
  • Inorganic Chemistry, Vol. 45, Issue 10
  • DOI: 10.1021/ic060156l

DFT Study of Uranyl Peroxo Complexes with H 2 O, F – , OH – , CO 3 2- , and NO 3 –
journal, April 2013

  • Odoh, Samuel O.; Schreckenbach, Georg
  • Inorganic Chemistry, Vol. 52, Issue 9
  • DOI: 10.1021/ic400652b

Uranium and plutonium equilibriums in aqueous solutions to 200.degree.C
journal, October 1980

  • Lemire, Robert J.; Tremaine, Peter R.
  • Journal of Chemical & Engineering Data, Vol. 25, Issue 4
  • DOI: 10.1021/je60087a026

On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii
journal, October 2017

  • Spezia, Riccardo; Migliorati, Valentina; D’Angelo, Paola
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.4989969

Ligand design for selective complexation of metal ions in aqueous solution
journal, December 1989

  • Hancock, Robert D.; Martell, Arthur E.
  • Chemical Reviews, Vol. 89, Issue 8
  • DOI: 10.1021/cr00098a011

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

  • Sidky, Hythem; Colón, Yamil J.; Helfferich, Julian
  • The Journal of Chemical Physics, Vol. 148, Issue 4
  • DOI: 10.1063/1.5008853

Flexible simple point-charge water model with improved liquid-state properties
journal, January 2006

  • Wu, Yujie; Tepper, Harald L.; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 124, Issue 2
  • DOI: 10.1063/1.2136877

Adsorption of uranyl onto ferric oxyhydroxides: Application of the surface complexation site-binding model
journal, September 1985

Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution
journal, January 2011

  • Bühl, Michael; Sieffert, Nicolas; Chaumont, Alain
  • Inorganic Chemistry, Vol. 50, Issue 1
  • DOI: 10.1021/ic101950d

Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules
journal, July 1990

  • Guardia, E.; Padro, J. A.
  • The Journal of Physical Chemistry, Vol. 94, Issue 15
  • DOI: 10.1021/j100378a077

Rates and Mechanisms of Water Exchange of UO 2 2+ (aq) and UO 2 (oxalate)F(H 2 O) 2 - :  A Variable-Temperature 17 O and 19 F NMR Study
journal, February 2000

  • Farkas, Ildikó; Bányai, István; Szabó, Zoltán
  • Inorganic Chemistry, Vol. 39, Issue 4
  • DOI: 10.1021/ic990929o

Statistical mechanics of isomerization dynamics in liquids and the transition state approximation
journal, January 1978

  • Chandler, David
  • The Journal of Chemical Physics, Vol. 68, Issue 6
  • DOI: 10.1063/1.436049

Molecular simulation of the diffusion of uranyl carbonate species in aqueous solution
journal, September 2010

Dynamical aspects of the sodium(1+)-chloride ion pair association in water
journal, May 1992

  • Rey, R.; Guardia, E.
  • The Journal of Physical Chemistry, Vol. 96, Issue 11
  • DOI: 10.1021/j100190a104

Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions
journal, May 2009

  • Fennell, Christopher J.; Bizjak, Alan; Vlachy, Vojko
  • The Journal of Physical Chemistry B, Vol. 113, Issue 19
  • DOI: 10.1021/jp809782z

Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
journal, June 1993

  • Darden, Tom; York, Darrin; Pedersen, Lee
  • The Journal of Chemical Physics, Vol. 98, Issue 12
  • DOI: 10.1063/1.464397

Insights into Uranyl Chemistry from Molecular Dynamics Simulations
journal, September 2011

Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods
journal, November 2012

  • Vallet, Valérie; Wahlgren, Ulf; Grenthe, Ingmar
  • The Journal of Physical Chemistry A, Vol. 116, Issue 50
  • DOI: 10.1021/jp3091123

Hydration Shell Exchange Kinetics:  An MD Study for Na + (aq)
journal, January 1996

  • Rey, Rossend; Hynes, James T.
  • The Journal of Physical Chemistry, Vol. 100, Issue 14
  • DOI: 10.1021/jp953429z

Ion Pairing
journal, November 2006

  • Marcus, Yizhak; Hefter, Glenn
  • Chemical Reviews, Vol. 106, Issue 11
  • DOI: 10.1021/cr040087x

Elaborating transition interface sampling methods
journal, May 2005

Rate theory on water exchange in aqueous uranyl ion
journal, March 2017

Constrained reaction coordinate dynamics for the simulation of rare events
journal, April 1989

Coordination Mode of Nitrate in Uranyl(VI) Complexes:  A First-Principles Molecular Dynamics Study
journal, June 2007

  • Bühl, Michael; Diss, Romain; Wipff, Georges
  • Inorganic Chemistry, Vol. 46, Issue 13
  • DOI: 10.1021/ic0622555

Influence of Nitric Acid on Uranyl Nitrate Association in Aqueous Solutions: A Molecular Dynamics Simulation Study
journal, February 2010

  • Ye, Xianggui; Smith, R. Bryan; Cui, Shengting
  • Solvent Extraction and Ion Exchange, Vol. 28, Issue 1
  • DOI: 10.1080/07366290903409092

Na + –Cl − ion pair association in supercritical water
journal, December 1995

  • Chialvo, A. A.; Cummings, P. T.; Cochran, H. D.
  • The Journal of Chemical Physics, Vol. 103, Issue 21
  • DOI: 10.1063/1.470707

Using collective variables to drive molecular dynamics simulations
journal, December 2013

g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
journal, November 2010

  • Hub, Jochen S.; de Groot, Bert L.; van der Spoel, David
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 12
  • DOI: 10.1021/ct100494z

Nuclear magnetic resonance study of the kinetics of the water exchange process in the equatorial positions of uranyl complexes
journal, January 1979

  • Ikeda, Yasuhisa; Soya, Sumio; Fukutomi, Hiroshi
  • Journal of Inorganic and Nuclear Chemistry, Vol. 41, Issue 9
  • DOI: 10.1016/0022-1902(79)80050-0

Hydration structure of Y3+ and La3+ compared: An application of metadynamics
journal, June 2005

  • Ikeda, Takashi; Hirata, Masaru; Kimura, Takaumi
  • The Journal of Chemical Physics, Vol. 122, Issue 24
  • DOI: 10.1063/1.1940029

The calculation of the potential of mean force using computer simulations
journal, September 1995

A smooth particle mesh Ewald method
journal, November 1995

  • Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 103, Issue 19
  • DOI: 10.1063/1.470117

Rate constants for ion pair formation and dissociation in water
journal, December 1986

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories
journal, July 2011

  • Brehm, Martin; Kirchner, Barbara
  • Journal of Chemical Information and Modeling, Vol. 51, Issue 8
  • DOI: 10.1021/ci200217w

Kinetics of Ligand Exchange Reactions for Uranyl(2+) Fluoride Complexes in Aqueous Solution
journal, January 1996

  • Szabó, Zoltán; Glaser, Julius; Grenthe, Ingmar
  • Inorganic Chemistry, Vol. 35, Issue 7
  • DOI: 10.1021/ic951140q

Complexity in “Simple” Electrolyte Solutions:  Ion Pairing in MgSO 4 (aq)
journal, February 2004

  • Buchner, Richard; Chen, Ting; Hefter, Glenn
  • The Journal of Physical Chemistry B, Vol. 108, Issue 7
  • DOI: 10.1021/jp034870p

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

  • Darve, Eric; Rodríguez-Gómez, David; Pohorille, Andrew
  • The Journal of Chemical Physics, Vol. 128, Issue 14
  • DOI: 10.1063/1.2829861

The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

Statistical Mechanics of Fluid Mixtures
journal, May 1935

  • Kirkwood, John G.
  • The Journal of Chemical Physics, Vol. 3, Issue 5
  • DOI: 10.1063/1.1749657

VMD: Visual molecular dynamics
journal, February 1996

Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation
journal, July 2013

  • Kerisit, Sebastien; Liu, Chongxuan
  • The Journal of Physical Chemistry A, Vol. 117, Issue 30
  • DOI: 10.1021/jp404594p
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: