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

Guilbaud, Philippe; Wipff, Georges

doi:10.1021/j100123a037

Cited by 137 publications

(152 citation statements)

References 11 publications

(14 reference statements)

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“…Shamov and Schreckenbach recently proposed a mechanism for this so-called "yl exchange", which proceeds via T-shaped tris-oxo species [UO 3 (OH) 3 ] 3À as key intermediate. [38] Formation of this intermediate through water elimination from pentakis-(hydroxo) complex [UO 2 (OH) 5 ] 3À was found to be the rate-limiting step, with the computed enthalpy of activation in good accord with the original value of Clark et al…”

Section: Reactivitysupporting

confidence: 63%

“…+ and Na + ) showed that the hydration number of five was rather insensitive to the charge distribution on uranyl, [5] but charges markedly affect energy features. Later on, the U parameters and charges were fitted to reproduce (by free-energy perturbation simulations) the difference in hydration free energies between UO 2 2 + and the spherical Sr 2 + cation (DDG = 13.6 kcal mol…”

Section: Force Field Representation Of Uranyl For Classical MD Simulamentioning

confidence: 99%

“…[4] Purely classical MD simulations for uranyl complexes have a longer tradition. [5] Both first-principles and purely classical MD simulations are more widely used to study the chemistry of uranyl(VI) species than that of any other actinide. It is the purpose of this Minireview to provide an overview of the current state of the art of such simulations, calling special attention to the insights on a microscopic scale that can be obtained from them.…”

Section: Introductionmentioning

confidence: 99%

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Insights into Uranyl Chemistry from Molecular Dynamics Simulations

Bühl¹,

Wipff²

2011

ChemPhysChem

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First-principles and purely classical molecular dynamics (MD) simulations for complexes of the uranyl ion (UO(2)(2+)) are reviewed. Validation of Car-Parrinello MD simulations for small uranyl complexes in aqueous solution is discussed. Special attention is called to the mechanism of ligand-exchange reactions at the uranyl centre and to effects of solvation and hydration on coordination and structural properties. Large-scale classical MD simulations are surveyed in the context of liquid-liquid extraction, with uranyl complexes ranging from simple hydrates to calixarenes, and nonaqueous phases from simple organic solvents and supercritical CO(2) to ionic liquids.

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Section: Reactivitysupporting

confidence: 63%

Section: Force Field Representation Of Uranyl For Classical MD Simulamentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Insights into Uranyl Chemistry from Molecular Dynamics Simulations

Bühl¹,

Wipff²

2011

ChemPhysChem

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“…The nitrate parameters and the picrate charges were taken from ref. [37] and ref. [20] , respectively.…”

Section: Selectivity Calculations (Table 6)mentioning

confidence: 86%

X-ray Crystal Structures and Molecular Modelling Studies of Calix[4]dibenzocrowns-6 and Their Alkali Metal Cation Complexes

Lamare¹,

Dozol

Ugozzoli

et al. 1998

Eur. J. Org. Chem.

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“…However, the quantum-chemical calculations cannot provide a scrupulous understanding of the role of the surroundings beyond the hydrated-hydrolyzed complex, which is essential for a correct interpretation of many structural, dynamic, and thermodynamic properties of these complexes [4]. In [5][6][7], the molecular dynamics simulations were carried out for aqueous solutions of actinides using rigid TIP3P or SPC water models. Neither the deformation of water molecules nor the hydrolysis effects in a hydration shell were possible due to constrained rigid models of water molecules.…”

Section: Introductionmentioning

confidence: 99%

Temperature and pH driven association in uranyl aqueous solutions

Druchok¹,

Holovko²

2012

Condens. Matter Phys.

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An association behavior of uranyl ions in aqueous solutions is explored. For this purpose a set of all-atom molecular dynamics simulations is performed. During the simulation, the fractions of uranyl ions involved in dimer and trimer formations were monitored. To accompany the fraction statistics one also collected distributions characterizing average times of the dimer and trimer associates. Two factors effecting the uranyl association were considered: temperature and pH. As one can expect, an increase of the temperature decreases an uranyl capability of forming the associates, thus lowering bound fractions/times and vice versa. The effect of pH was modeled by adding H + or OH − ions to a "neutral" solution. The addition of hydroxide ions OH − favors the formation of the associates, thus increasing bound times and fractions. The extra H + ions in a solution produce an opposite effect, thus lowering the uranyl association capability. We also made a structural analysis for all the observed associates to reveal the mutual orientation of the uranyl ions.

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

Cited by 137 publications

References 11 publications

Insights into Uranyl Chemistry from Molecular Dynamics Simulations

Insights into Uranyl Chemistry from Molecular Dynamics Simulations

X-ray Crystal Structures and Molecular Modelling Studies of Calix[4]dibenzocrowns-6 and Their Alkali Metal Cation Complexes

Temperature and pH driven association in uranyl aqueous solutions

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