Molecular Design of Highly Efficient Extractants for Separation of Lanthanides and Actinides by Computational Chemistry

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  • Uezu Kazuya
    Department of Chemical Processes and Environments, Faculty of Environmental Engineering, The University of Kitakyushu
  • Yamagawa Jun-Ichiro
    Department of Applied Chemistry, Graduate School of Engineering, Kyushu University
  • Goto Masahiro
    Department of Applied Chemistry, Graduate School of Engineering, Kyushu University

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  • 化学工学における計算機化学の応用　　計算化学の援用によるアクチニドおよびランタニド元素分離のための二座配位抽出剤の分子設計
  • 計算化学の援用によるアクチニドおよびランタニド元素分離のための二座配位抽出剤の分子設計
  • ケイサン カガク ノ エンヨウ ニ ヨル アクチニド オヨビ ランタニド ゲンソ ブンリ ノ タメ ノ 2ザハイイ チュウシュツザイ ノ ブンシ セッケイ

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Novel organophosphorus extractants, which have two functional moieties in the molecular structure, were developed for the recycle system of transuranium elements using liquid–liquid extraction. The synthesized extractants showed extremely high extractability to lanthanides elements compared to those of commercially available extractants. The results of extraction equilibrium suggested that the structural effect of extractants is one of the key factors to enhance the selectivity and extractability in lanthanides extractions. Furthermore, molecular modeling was carried out to evaluate the extraction properties for extraction of lanthanides by the synthesized extractants. Molecular modeling was shown to be very useful for designing new extractants. The new concept to connect some functional moieties with a spacer is very useful and is a promising method to develop novel extractants for treatment of nuclear fuel.

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