Theoretical exploration of rare metal extractant taking into account molecular fluctuation effect

2014 Fiscal Year Final Research Report

• Project/Area Number: 25810002
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Ochanomizu University
• 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)
• Project Period (FY): 2013-04-01 – 2015-03-31
• 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

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.

Free Research Field

物理化学