Theoretical exploration of rare metal extractant taking into account molecular fluctuation effect
| Project/Area Number |
25810002
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Ochanomizu University |
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Principal Investigator |
MORI Hirotoshi お茶の水女子大学, 大学院人間文化創成科学研究科, 准教授 (90501825)
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| Project Period (FY) |
2013-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
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| Keywords | 第一原理分子動力学 / レアメタル / キレート補足剤 / 分子揺らぎ / キレート捕捉剤 |
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| Outline of Final Research Achievements |
Usually, affinity between metal ions and their chelate can be explained by HSAB. However, there is a problem in desining rare metal extractant using HSAB theory. For example chelating affinity of a rare metal elements, Pd2+, is not proportional to the hardness or softness of chelating atoms. When we use a limited number of soft atoms, e.g. S, we can get the best extractant for Pd2+. In this study, we tried to understand chemical interactions between Pd2+ ion and its extractant. Using fragment molecular orbital based molecular dynamics (FMO-MD) and Car-Parinello molecular dynamics (CPMD) simulations, binding affinities of Pd2+ to various rare metal extractant based on crown-ether were investigated. As a result, we found that molecular fluctuation effect is important to determine Pd2+ affinity.
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Report
(3 results)
Research Products
(11 results)
