| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2019: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2018: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2017: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| 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.
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