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Plutonium complexes in water: new approach to ab initio modeling

  • Mikhail V. Ryzhkov , Andrei N. Enyashin and Bernard Delley
Published/Copyright: February 25, 2021
Radiochimica Acta
From the journal Radiochimica Acta Volume 109 Issue 5

Abstract

Geometry optimization and the electronic structure calculations of PuZ+ complexes (Z = 3–6) in water solution have been performed, within the framework of the DMol3 and Relativistic Discrete-Variational (RDV) methods. For the simulation of PuZ+ molecular environment in aqueous solution we used 22 and 32 water molecules randomly distributed around cation. To model the effect of bulk solvent environment we used COSMO (Conductor-like Screening Model) potential for water (ε = 78.54). The obtained results showed that this approach allows the modeling of water dissociation and the formation of hydrolysis products. Our previously suggested scheme for the calculation of interaction energies between selected fragments of multi-molecular systems provides the quantitative estimation of the interaction strengths between plutonium in various oxidation states and each ligand in the first and second coordination shells in water solution.

Keywords: DFT calculations; hydration and hydrolysis; stability of plutonium complexes
Corresponding author: Mikhail V. Ryzhkov, Institute of Solid State Chemistry, Ural Division of the Russian Academy of Science, Ekaterinburg, Russia, E-mail:

Funding source: Российский Фонд Фундаментальных Исследований (РФФИ)

Award Identifier / Grant number: Mikhail Ryzhkov

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This work was funded by RFBR according to the research project N 19-03-00735.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2020-08-23
Accepted: 2021-02-10
Published Online: 2021-02-25
Published in Print: 2021-05-26

© 2021 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

  1. Frontmatter
  2. Original Papers
  3. Plutonium complexes in water: new approach to ab initio modeling
  4. Synthesis of selective biodegradable amidoxime chitosan for absorption of Th(IV) and U(VI) ions in solution
  5. A new method for monitoring the redox potential of fuel salt based on the deposition of 95Nb on Hastelloy C276
  6. Adsorption and separation behavior of palladium(II) from simulated high-level liquid waste using a novel silica-based adsorbents
  7. Investigation on the efficient separation and recovery of Se(IV) and Se(VI) from wastewater using Fe–OOH–bent
  8. Separation of no-carrier-added 71,72As from 46 MeV alpha particle irradiated gallium oxide target
  9. Efficient trace-scale extraction method of reactor produced 199Au adequate for nuclear medicine applications
  10. The influence of gamma radiation on organic compounds having carbon ring and its application in dosimetry
https://doi.org/10.1515/ract-2020-0091
Keywords for this article
DFT calculations; hydration and hydrolysis; stability of plutonium complexes

Articles in the same Issue

  1. Frontmatter
  2. Original Papers
  3. Plutonium complexes in water: new approach to ab initio modeling
  4. Synthesis of selective biodegradable amidoxime chitosan for absorption of Th(IV) and U(VI) ions in solution
  5. A new method for monitoring the redox potential of fuel salt based on the deposition of 95Nb on Hastelloy C276
  6. Adsorption and separation behavior of palladium(II) from simulated high-level liquid waste using a novel silica-based adsorbents
  7. Investigation on the efficient separation and recovery of Se(IV) and Se(VI) from wastewater using Fe–OOH–bent
  8. Separation of no-carrier-added 71,72As from 46 MeV alpha particle irradiated gallium oxide target
  9. Efficient trace-scale extraction method of reactor produced 199Au adequate for nuclear medicine applications
  10. The influence of gamma radiation on organic compounds having carbon ring and its application in dosimetry
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