Development of the separation materials for minor-actinides based on evaluation of the chemical bonding

2016 Fiscal Year Final Research Report

• Project/Area Number: 16H07439
• Research Category: Grant-in-Aid for Research Activity Start-up
• Allocation Type: Single-year Grants
• Research Field: Nuclear engineering
• Research Institution: Japan Atomic Energy Agency
• Principal Investigator: Kaneko Masashi 国立研究開発法人日本原子力研究開発機構, 原子力科学研究部門 原子力基礎工学研究センター, 博士研究員 (50781697)
• Project Period (FY): 2016-08-26 – 2017-03-31
• Keywords: マイナーアクチノイド / 密度汎関数法 / 化学結合 / 分離変換技術

Outline of Final Research Achievements

The effective separation of minor-actinides (MA) has been desired to develop partitioning and transmutation. This study, from the viewpoint of chemical bonding, revealed a separation mechansim of MA from lanthanides (Ln) and demonstrated molecular design with high separation performance of MA from Ln using computational chemistry.
We established computational method by benchmarking with spectroscopic data and extraction experiments and analyzed the chemical bonding. The result indicated that MA/Ln selectivity strongly correlates to the bond overlap between f-orbital and donor-atoms. We also designed the separation material of MA from Ln. It was expected that the separation performance can be improved compared to an original separation material.

Free Research Field

計算化学