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Exploring the solvation of water molecules around radioactive elements in nuclear waste water treatment

  • Cheriyan Ebenezer and Rajadurai Vijay Solomon EMAIL logo
Published/Copyright: March 1, 2023
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Physical Sciences Reviews
From the journal Physical Sciences Reviews Volume 9 Issue 3

Abstract

Nuclear waste water contains many actinides which coordinate with water molecules to form complexes. The hydration of water molecules with varying coordination numbers and modes makes it interesting and intriguing in understanding the extraction process of these radioactive ions. In order to separate these complexes from the nuclear waste water, many organic ligands are being used. However, prior knowledge on the nature of electronic environment of these hydration patterns will help us to understand the extraction mechanism. Therefore, a series of complexes such as [Np(H2O)9]4+, [Cm(H2O)9]3+, [Am(H2O)9]3+, [Pu(H2O)9]4+, [Pu(H2O)9]3+, [U(H2O)9]3+, [NpO2(H2O)5]+, [UO2(H2O)5]2+ and [PuO2(H2O)5]2+ have been calculated by means of relativistic DFT. Bond length analysis and energy decomposition analysis are executed with the intention to comprehend the bonding situation of these complexes. To account for the stabilizing interactions amid the radioactive ion and the water molecules, a detailed QTAIM investigation is done. It is seen that the metals having higher oxidation state readily complex with water molecules. Energy decomposition analysis throws light on the significant orbital interactions in the [M(H2O)9] n complexes, whereas in the metal oxide complexes significant contribution is resulted from electrostatic interactions. In summary, this investigation brings out the nuances of coordination modes of solvation in nuclear waste water which will help us to explore and design novel extraction techniques in near future.

Keywords: nuclear waste water; QTAIM; radioactive recovery; relativistic DFT; solvation
Corresponding author: Rajadurai Vijay Solomon, Department of Chemistry, Madras Christian College (Autonomous) [Affiliated to the University of Madras], Chennai, Tamil Nadu, 600 059, India, E-mail:

Acknowledgment

RVS is thankful to the Department of Science and Technology – Science and Engineering Research Board (DST-SERB) for the Early Career Research grant (Ref. No. ECR/2017/001147), and CE is grateful to DST-SERB for financial assistance from RVS’s ECR project.

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

  2. Research funding: None declared.

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

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Supplementary Material

This article contains supplementary material (https://doi.org/10.1515/PSR-2022-0262).

Received: 2022-10-08
Accepted: 2023-02-08
Published Online: 2023-03-01

© 2023 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/psr-2022-0262
Keywords for this article
nuclear waste water; QTAIM; radioactive recovery; relativistic DFT; solvation

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  11. Immediate effects of atrazine application on soil organic carbon and selected macronutrients and amelioration by sawdust biochar pretreatment
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