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A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields.

Sergio Pérez-Conesa1, Francisco Torrico1, José M Martínez1

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New force fields for actinyl ions (Np, Pu, Am) reveal similar hydration structures to uranyl. This validates using uranyl as a reference for studying minor actinyls and their unique water interactions.

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Area of Science:

  • Computational chemistry
  • Nuclear chemistry
  • Solution chemistry

Background:

  • Actinyl ions (AnO2^2+/+) are crucial in nuclear fuel cycles.
  • Understanding their aqueous behavior is essential for safety and waste management.
  • Previous models existed for uranyl (UO2^2+), but less for other actinyls.

Purpose of the Study:

  • Develop new ab initio force fields for aqueous actinyl ions (Np, Pu, Am).
  • Investigate the hydration structure and dynamics of these ions.
  • Validate the Hydrated Ion (HI) model methodology for actinyl systems.

Main Methods:

  • Utilized the Hydrated Ion (HI) model methodology.
  • Developed new ab initio force fields for Np(VI,V), Pu(VI), and Am(VI).
  • Performed molecular dynamics (MD) simulations to calculate properties.

Main Results:

  • Physico-chemical properties calculated from MD simulations agree well with experimental data.
  • Solvation dynamics and structure for hexavalent actinoids are highly similar to uranyl.
  • Differences in hydration between NpO2^2+ and NpO2^+ were observed in shell distances and residence times.

Conclusions:

  • The developed force fields are robust and accurately represent actinyl hydration.
  • The uranyl cation serves as a reliable reference for studying minor actinyls.
  • Aqueous actinyls exhibit amphiphilic, anisotropic hydration structures with clathrate-like water caps.