First principles modeling of plutonium complexation in nitric and hydrochloric acid solutions
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Mikhail V. Ryzhkov
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Andrei N. Enyashin
Abstract
The formation of plutonium (III–VI) complexes in nitric and hydrochloric acid solutions was simulated using DMol3 and Relativistic Discrete-Variational (RDV) methods. Both explicit and explicit-plus-implicit approaches for the modeling of solution boundary conditions were used. For the explicit modeling of molecular environment of plutonium ions we used 22 and 32 water molecules and the counter ions NO3− or Cl− randomly distributed around actinide atom. For the additional implicit modeling of solvent environment, COSMO potential (Conductor-like Screening Model) for water (ε = 78.54) was used. The original method for the calculation of interaction energies between selected parts of the large multi-atomic systems provides the quantitative comparison of the stability of plutonium complexes with various compositions and the estimation of the roles of NO3−, Cl− and water molecules of the nearest and next-nearest solution layers. We obtained that the average interaction energies between PuZ+ ion and each nearest H2O molecule were slightly dependent on the size and composition of optimized plutonium complex.
Funding source: Institute of Solid State Chemistry, Ural Branch of Russian Academy of Sciences
Award Identifier / Grant number: N 124020600024-5
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Research ethics: Not applicable.
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Informed consent: Not applicable.
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Author contributions: All authors have accepted responsibility for the entire content of this manuscript and approved its submission.
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Use of Large Language Models, AI and Machine Learning Tools: None declared.
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Conflict of interest: The authors state no conflict of interest.
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Research funding: This work was funded by Institute of Solid State Chemistry, Ural Branch of Russian Academy of Sciences according to the research project N 124020600024-5.
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Data availability: Not applicable.
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© 2025 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- Frontmatter
- Original Papers
- First principles modeling of plutonium complexation in nitric and hydrochloric acid solutions
- Positron emission intensity in the decay of 72As for use in PET studies
- The application of nuclear technique for measuring the bioaccumulation of microplastic in oyster (Crassostera Gigas)
- Synthesis and radiolabelling studies of hynic conjugated PSMA targeting ligands
- Impact of gamma and electron-beam irradiations on the thermal dehydration process of europium acetate hydrate
- Synthesis, mechanical, and radiation-attenuation characteristics of aluminium phosphate glass system modified by NiO/Li2O
- Preparation, physical, structural, and radiation shielding characteristics of SiO2–TiO2–B2O3–ZrO2 glass ceramics
Articles in the same Issue
- Frontmatter
- Original Papers
- First principles modeling of plutonium complexation in nitric and hydrochloric acid solutions
- Positron emission intensity in the decay of 72As for use in PET studies
- The application of nuclear technique for measuring the bioaccumulation of microplastic in oyster (Crassostera Gigas)
- Synthesis and radiolabelling studies of hynic conjugated PSMA targeting ligands
- Impact of gamma and electron-beam irradiations on the thermal dehydration process of europium acetate hydrate
- Synthesis, mechanical, and radiation-attenuation characteristics of aluminium phosphate glass system modified by NiO/Li2O
- Preparation, physical, structural, and radiation shielding characteristics of SiO2–TiO2–B2O3–ZrO2 glass ceramics
