AI Article Synopsis
- A new interaction potential for uranyl hydration in water was developed, marking the first force field to accurately model how uranyl interacts with water molecules in its immediate environment.
- The study reveals specific distances for the first and second hydration shells of uranyl, highlighting the unique dynamics and residence times of solvent molecules compared to typical cations.
- The results indicate a complex hydration structure for uranyl, combining conventional characteristics with clathrate-like features, and the findings align well with experimental data for key properties like diffusion and vibrational modes.
Article Abstract
A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, energetics, and dynamics of the hydration of uranyl in aqueous solution. It is the first force field that explicitly parameterizes the interaction of the uranyl hydrate with bulk water molecules to accurately define the second-shell behavior. The [UO(HO)] presents a first hydration shell U-O average distance of 2.46 Å and a second hydration shell peak at 4.61 Å corresponding to 22 molecules using a coordination number definition based on a multisite solute cavity. The second shell solvent molecules have longer mean residence times than those corresponding to the divalent monatomic cations. The axial regions are relatively de-populated, lacking direct hydrogen bonding to apical oxygens. Angle-solved radial distribution functions as well as the spatial distribution functions show a strong anisotropy in the ion hydration. The [UO(HO)] solvent structure may be regarded as a combination of a conventional second hydration shell in the equatorial and bridge regions, and a clathrate-like low density region in the axial region. Translational diffusion coefficient, hydration enthalpy, power spectra of the main vibrational modes, and the EXAFS spectrum simulated from molecular dynamics trajectories agree fairly well with the experiment.
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| http://dx.doi.org/10.1063/1.4971432 | DOI Listing |
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