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Title: Dynamics of actinyl ions in water: a molecular dynamics simulation study

Abstract

The dynamics of actinyl ions (AnO 2 n+) in aqueous solutions is important not only for the design of advanced separation processes but also for understanding the fate of actinides in the environment.

Authors:
 [1];  [2];  [1]
  1. Department of Chemical and Biomolecular Engineering; University of Notre Dame; Notre Dame, USA
  2. Department of Chemical and Biomolecular Engineering; University of Notre Dame; Notre Dame, USA; Dave C. Swalm School of Chemical Engineering; Mississippi State University
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Materials Science of Actinides (MSA)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1385700
DOE Contract Number:  
SC0001089
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 16; Journal Issue: 17; Related Information: MSA partners with University of Notre Dame (lead); University of California, Davis; Florida State University; George Washington University; University of Michigan; University of Minnesota; Oak Ridge National Laboratory; Oregon state University; Rensselaer Polytechnic Institute; Savannah River National Laboratory; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
nuclear (including radiation effects), materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly)

Citation Formats

Tiwari, Surya Prakash, Rai, Neeraj, and Maginn, Edward J. Dynamics of actinyl ions in water: a molecular dynamics simulation study. United States: N. p., 2014. Web. doi:10.1039/C3CP54556C.
Tiwari, Surya Prakash, Rai, Neeraj, & Maginn, Edward J. Dynamics of actinyl ions in water: a molecular dynamics simulation study. United States. doi:10.1039/C3CP54556C.
Tiwari, Surya Prakash, Rai, Neeraj, and Maginn, Edward J. Wed . "Dynamics of actinyl ions in water: a molecular dynamics simulation study". United States. doi:10.1039/C3CP54556C.
@article{osti_1385700,
title = {Dynamics of actinyl ions in water: a molecular dynamics simulation study},
author = {Tiwari, Surya Prakash and Rai, Neeraj and Maginn, Edward J.},
abstractNote = {The dynamics of actinyl ions (AnO2n+) in aqueous solutions is important not only for the design of advanced separation processes but also for understanding the fate of actinides in the environment.},
doi = {10.1039/C3CP54556C},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 17,
volume = 16,
place = {United States},
year = {2014},
month = {1}
}

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

Infrared absorption spectra of pure and magnetized water at elevated temperatures
journal, December 2010


Crystallization of calcium carbonate in magnetic field in ordinary and heavy water
journal, June 2004


The elucidation of solvent exchange mechanisms by high-pressure NMR studies
journal, January 1982


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


Investigation of changes in properties of water under the action of a magnetic field
journal, October 2008

  • Pang, XiaoFeng; Deng, Bo
  • Science in China Series G: Physics, Mechanics and Astronomy, Vol. 51, Issue 11
  • DOI: 10.1007/s11433-008-0182-7

The Mechanism of Water Exchange in AmO 2 (H 2 O) 5 2+ and in the Isoelectronic UO 2 (H 2 O) 5 + and NpO 2 (H 2 O) 5 2+ Complexes as Studied by Quantum Chemical Methods
journal, June 2004

  • Vallet, Valérie; Privalov, Timofei; Wahlgren, Ulf
  • Journal of the American Chemical Society, Vol. 126, Issue 25
  • DOI: 10.1021/ja0483544

Hydration and Water-Exchange Mechanism of the UO 2 2+ Ion Revisited:  The Validity of the “ n + 1” Model
journal, May 2007

  • Tsushima, Satoru
  • The Journal of Physical Chemistry A, Vol. 111, Issue 18
  • DOI: 10.1021/jp070433p

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

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

Effect of Hydration on Coordination Properties of Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study
journal, May 2006

  • Bühl, Michael; Kabrede, Hendrik; Diss, Romain
  • Journal of the American Chemical Society, Vol. 128, Issue 19
  • DOI: 10.1021/ja057301z

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants
journal, January 1999

  • Helgaker, Trygve; Jaszuński, Michał; Ruud, Kenneth
  • Chemical Reviews, Vol. 99, Issue 1
  • DOI: 10.1021/cr960017t

Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations
journal, June 2013

  • Basconi, Joseph E.; Shirts, Michael R.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 7
  • DOI: 10.1021/ct400109a

Use of high pressure kinetic studies in determining inorganic substitution mechanisms
journal, January 1987


Rational design of ion force fields based on thermodynamic solvation properties
journal, March 2009

  • Horinek, Dominik; Mamatkulov, Shavkat I.; Netz, Roland R.
  • The Journal of Chemical Physics, Vol. 130, Issue 12
  • DOI: 10.1063/1.3081142

A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
journal, May 2000

  • Mahoney, Michael W.; Jorgensen, William L.
  • The Journal of Chemical Physics, Vol. 112, Issue 20
  • DOI: 10.1063/1.481505

Solution coordination chemistry of actinides: Thermodynamics, structure and reaction mechanisms
journal, April 2006


Comparison of simple potential functions for simulating liquid water
journal, July 1983

  • Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D.
  • The Journal of Chemical Physics, Vol. 79, Issue 2
  • DOI: 10.1063/1.445869

The Potential of the Uranium (V), Uranium (VI) Couple and the Kinetics of Uranium (V) Disproportionation in Perchlorate Media
journal, June 1949

  • Kern, D. M. H.; Orlemann, E. F.
  • Journal of the American Chemical Society, Vol. 71, Issue 6
  • DOI: 10.1021/ja01174a055

Does Magnetic Treatment of Water Change Its Properties?
journal, February 2006

  • Otsuka, Ichiro; Ozeki, Sumio
  • The Journal of Physical Chemistry B, Vol. 110, Issue 4
  • DOI: 10.1021/jp056198x

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

Water Exchange Mechanism in the First Excited State of Hydrated Uranyl(VI)
journal, December 2009

  • Wåhlin, Pernilla; Vallet, Valérie; Wahlgren, Ulf
  • Inorganic Chemistry, Vol. 48, Issue 23
  • DOI: 10.1021/ic9017689

Effects of static magnetic field on water at kinetic condition
journal, January 2011

  • Szcześ, A.; Chibowski, E.; Hołysz, L.
  • Chemical Engineering and Processing: Process Intensification, Vol. 50, Issue 1
  • DOI: 10.1016/j.cep.2010.12.005

On the combined use of discrete solvent models and continuum descriptions of solvent effects in ligand exchange reactions: a case study of the uranyl(VI) aquo ion
journal, September 2009

  • Wåhlin, Pernilla; Schimmelpfennig, Bernd; Wahlgren, Ulf
  • Theoretical Chemistry Accounts, Vol. 124, Issue 5-6
  • DOI: 10.1007/s00214-009-0627-8

Water purification using magnetic assistance: A review
journal, August 2010


The measurement of the diffusion coefficient of U(VI) in aqueous uranyl sulfate solutions
journal, March 1987

  • Awakura, Yasuhiro; Sato, Koji; Majima, Hiroshi
  • Metallurgical Transactions B, Vol. 18, Issue 1
  • DOI: 10.1007/BF02658427

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

AC magnetic susceptibility at medium frequencies suggests a paramagnetic behavior of pure water
journal, March 2012

  • Gutiérrez-Mejía, F.; Ruiz-Suárez, J. C.
  • Journal of Magnetism and Magnetic Materials, Vol. 324, Issue 6
  • DOI: 10.1016/j.jmmm.2011.10.035

XAFS spectroscopic study of uranyl coordination in solids and aqueous solution
journal, June 1997

  • Thompson, Hillary A.; Brown, Gordon E.; Parks, George A.
  • American Mineralogist, Vol. 82, Issue 5-6
  • DOI: 10.2138/am-1997-5-607

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

Ab initio QM/MM dynamics of anion–water hydrogen bonds in aqueous solution
journal, February 2005


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

Coordination Environment of Aqueous Uranyl(VI) Ion
journal, October 2005

  • Bühl, Michael; Diss, Romain; Wipff, Georges
  • Journal of the American Chemical Society, Vol. 127, Issue 39
  • DOI: 10.1021/ja054186j

Effect of the magnetic field on the melting transition of H2O and D2O measured by a high resolution and supersensitive differential scanning calorimeter
journal, December 2004

  • Inaba, Hideaki; Saitou, Tetsuya; Tozaki, Ken-ichi
  • Journal of Applied Physics, Vol. 96, Issue 11
  • DOI: 10.1063/1.1803922

Investigation of Aquo and Chloro Complexes of UO 2 2+ , NpO 2 + , Np 4+ , and Pu 3+ by X-ray Absorption Fine Structure Spectroscopy
journal, October 1997

  • Allen, P. G.; Bucher, J. J.; Shuh, D. K.
  • Inorganic Chemistry, Vol. 36, Issue 21
  • DOI: 10.1021/ic970502m

Effect of magnetic field treated water on mortar and concrete containing fly ash
journal, October 2003


Investigation of ligand exchange reactions in aqueous uranyl carbonate complexes using computational approaches
journal, January 2011

  • Doudou, Slimane; Arumugam, Krishnamoorthy; Vaughan, David J.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 23
  • DOI: 10.1039/c1cp20617f

Molecular Dynamics Simulations of Ice Growth from Supercooled Water When Both Electric and Magnetic Fields Are Applied
journal, September 2012

  • Hu, Hui; Hou, Hua; Wang, Baoshan
  • The Journal of Physical Chemistry C, Vol. 116, Issue 37
  • DOI: 10.1021/jp304266d

Hydration and mobility of ions in solution
journal, December 1983

  • Impey, R. W.; Madden, P. A.; McDonald, I. R.
  • The Journal of Physical Chemistry, Vol. 87, Issue 25
  • DOI: 10.1021/j150643a008

A Comparative Quantum Mechanical Charge Field Study of Uranyl Mono- and Dicarbonate Species in Aqueous Solution
journal, November 2013

  • Tirler, Andreas O.; Weiss, Alexander K. H.; Hofer, Thomas S.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 50
  • DOI: 10.1021/jp407179s

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


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


Accurate Intermolecular Potentials Obtained from Molecular Wave Functions:  Bridging the Gap between Quantum Chemistry and Molecular Simulations
journal, November 2000

  • Engkvist, Ola; Åstrand, Per-Olof; Karlström, Gunnar
  • Chemical Reviews, Vol. 100, Issue 11
  • DOI: 10.1021/cr9900477

Monte Carlo simulation of liquid water in a magnetic field
journal, August 2000

  • Zhou, K. X.; Lu, G. W.; Zhou, Q. C.
  • Journal of Applied Physics, Vol. 88, Issue 4
  • DOI: 10.1063/1.1305324

The Electrical Conductivity of Uranyl Sulfate in Aqueous Solution 1
journal, March 1954

  • Brown, Robert D.; Bunger, W. B.; Marshall, William L.
  • Journal of the American Chemical Society, Vol. 76, Issue 6
  • DOI: 10.1021/ja01635a019

Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry
journal, July 2001

  • Vallet, Valérie; Wahlgren, Ulf; Schimmelpfennig, Bernd
  • Inorganic Chemistry, Vol. 40, Issue 14
  • DOI: 10.1021/ic001405n

System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
journal, October 2004

  • Yeh, In-Chul; Hummer, Gerhard
  • The Journal of Physical Chemistry B, Vol. 108, Issue 40
  • DOI: 10.1021/jp0477147

Characterization of dynamics and reactivities of solvated ions byab initio simulations
journal, January 2003

  • Hofer, Thomas S.; Tran, Hung T.; Schwenk, Christian F.
  • Journal of Computational Chemistry, Vol. 25, Issue 2
  • DOI: 10.1002/jcc.10374

The Activated Complex in Chemical Reactions
journal, February 1935

  • Eyring, Henry
  • The Journal of Chemical Physics, Vol. 3, Issue 2
  • DOI: 10.1063/1.1749604

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Structure and Dynamics of the UO 2 2+ Ion in Aqueous Solution: An Ab Initio QMCF MD Study
journal, November 2009

  • Frick, Robert J.; Hofer, Thomas S.; Pribil, Andreas B.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 45
  • DOI: 10.1021/jp903750r

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

Effects of a static magnetic field on water and electrolyte solutions
journal, December 2007

  • Holysz, Lucyna; Szczes, Aleksandra; Chibowski, Emil
  • Journal of Colloid and Interface Science, Vol. 316, Issue 2
  • DOI: 10.1016/j.jcis.2007.08.026

Structure of Uranium(VI) in Strong Alkaline Solutions. A Combined Theoretical and Experimental Investigation
journal, October 1999

  • Wahlgren, U.; Moll, H.; Grenthe, I.
  • The Journal of Physical Chemistry A, Vol. 103, Issue 41
  • DOI: 10.1021/jp990042d

Inorganic and Bioinorganic Solvent Exchange Mechanisms
journal, June 2005

  • Helm, Lothar; Merbach, André E.
  • Chemical Reviews, Vol. 105, Issue 6
  • DOI: 10.1021/cr030726o

The Electrical Conductivity of Uranyl Fluoride in Aqueous Solution
journal, March 1954

  • Brown, Robert D.; Bunger, W. B.; Marshall, William L.
  • Journal of the American Chemical Society, Vol. 76, Issue 6
  • DOI: 10.1021/ja01635a031

Refractive Indices of Water and Aqueous Electrolyte Solutions under High Magnetic Fields
journal, March 2004

  • Hosoda, Haruki; Mori, Haruki; Sogoshi, Norihito
  • The Journal of Physical Chemistry A, Vol. 108, Issue 9
  • DOI: 10.1021/jp0310145

The effects of magnetic fields on water molecular hydrogen bonds
journal, December 2009


The effect of a static magnetic field on the hydrogen bonding in water using frictional experiments
journal, November 2013


Magnetic effect on CO 2 solubility in seawater: A possible link between geomagnetic field variations and climate
journal, January 2008

  • Pazur, Alexander; Winklhofer, Michael
  • Geophysical Research Letters, Vol. 35, Issue 16
  • DOI: 10.1029/2008GL034288

On the Residence Time for Water in a Solute Hydration Shell: Application to Aqueous Halide Solutions
journal, July 2008

  • Laage, Damien; Hynes, James T.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 26
  • DOI: 10.1021/jp802033r

Transport processes of actinides in aqueous and non-aqueous solutions
journal, August 1986


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

Hydration of uranyl (UO22+) cation and its nitrate ion and 18-crown-6 adducts studied by molecular dynamics simulations
journal, May 1993

  • Guilbaud, P.; Wipff, G.
  • The Journal of Physical Chemistry, Vol. 97, Issue 21
  • DOI: 10.1021/j100123a037

The Effect of Frequency of Electromagnetic Vibrations on Vibrational Motion in Fe-Co-B-Si-Nb Bulk Metallic Glasses
journal, January 2007

  • Tamura, Takuya; Kamikihara, Daisuke; Maehara, Yuuki
  • MATERIALS TRANSACTIONS, Vol. 48, Issue 2
  • DOI: 10.2320/matertrans.48.234

Equatorial and apical solvent shells of the UO22+ ion
journal, March 2008

  • Nichols, Patrick; Bylaska, Eric J.; Schenter, Gregory K.
  • The Journal of Chemical Physics, Vol. 128, Issue 12
  • DOI: 10.1063/1.2884861

The Water-Exchange Mechanism of the [UO2(OH2)5]2+ Ion Revisited: The Importance of a Proper Treatment of Electron Correlation
journal, January 2007


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

VMD: Visual molecular dynamics
journal, February 1996


An investigation into the structure of aqueous NaCl electrolyte solutions under magnetic fields
journal, October 2008


Water Exchange around Li + and Na + in LiCl(aq) and NaCl(aq) from MD Simulations
journal, July 1998

  • Hermansson, Kersti; Wojcik, Mark
  • The Journal of Physical Chemistry B, Vol. 102, Issue 31
  • DOI: 10.1021/jp973465t

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