Microscopic theory of phase transfer catalysis at liquid-liquid interfaces

2018 Fiscal Year Final Research Report

• Project/Area Number: 26288003
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Tohoku University
• Principal Investigator: Morita Akihiro 東北大学, 理学研究科, 教授 (70252418)
• Project Period (FY): 2014-04-01 – 2019-03-31
• Keywords: 表面・界面 / イオン輸送 / 分子シミュレーション

Outline of Final Research Achievements

The present work eludicated the microscopic mechanisms of ion transfer through liquid-liquid interfaces. It has been predicted by MD simulation that the ion transfer could induce transient interfacial structure, called "water finger". This work defined a proper coordinate w to describe the structure of water finger formation, and thereby revealed free energy profiles of ion transport using the newly defined coordinate w. We revealed that the structural transition associated to the water finger formation/break has a hidden barrier of free energy. By considering the hidden barrier, we have successfully elucidated the experimentally observed rate constants of interfacial ion tranport, which are significantly smaller than that of the diffusion-limited process.

Free Research Field

化学

Academic Significance and Societal Importance of the Research Achievements

水‐油界面は、化学や生物化学、化学工学などの分野でしばしば現れる環境で、物質移動の機構は分野にまたがる基礎的な意義がある。これまで測定の困難さから分子レベルの解明が遅れており、本研究で明らかにされた知見および微視的な視点は分析化学や合成化学、さらに工学など関連分野の現象を解明するうえで十分に意義が大きく、広く興味を引くと考えられる。今後の液液界面の効率的な利用を設計するうえでも参照される知見である。