Theoretical prediction of ion adsorption at oil/water interfaces using a non-Bornian solvation model

2019 Fiscal Year Final Research Report

• Project/Area Number: 17K05902
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Analytical chemistry
• Research Institution: Kobe University
• Principal Investigator: Osakai Toshiyuki 神戸大学, 理学研究科, 准教授 (30183023)
• Project Period (FY): 2017-04-01 – 2020-03-31
• Keywords: 油水界面 / 吸着 / シミュレーション / 非ボルン型理論

Outline of Final Research Achievements

Adsorption of ions or molecules at the oil/water interface is important for understanding the reaction mechanism in separation/detection systems including solvent extraction, colloids, and ion sensors. However, the adsorption reaction is usually difficult to study, so that enough understanding has not been obtained. In this study, we have employed a recently proposed solvation model (the so-called non-Bornian theory) to develop a simulation method for adsorption of ions or molecules at the oil/water interface. Using the developed method, we have successfully showed its utility for the adsorption of alkyl alcohols (non-ionic detergents) at the 1,2-dichloroethane/water interface. The theoretical prediction of adsorption energy and molecular orientation is in harmony with the experimental data.

Free Research Field

電気分析化学

Academic Significance and Societal Importance of the Research Achievements

界面活性剤が油水界面に吸着することはよく知られているが、その理由については十分理論的に解明されておらず、定性的な理解にとどまっている。本研究で開発するシミュレーション法では、吸着エネルギーや界面での分子配向を、比較的容易な理論計算によって定量的に予測することができる。コロイド科学や分析化学などの学問分野の基礎的な進展を期待することができるものである。