| Budget Amount *help |
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2013: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
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| Outline of Final Research Achievements |
In spite of the fact that water and ice surfaces play crucial roles in chemical reactions of the atomosphere and a living body, there have been many questions on those physicochemical properties at the interfacial region. In this study, we elucidated molecular orientational and hydrogen bonding structures at the interfaces by using molecular dynamics (MD) computer simulation technique. In terms of water surface, we carried out MD simulation of air/NaOH solution interface to elucidate whether hydroxyde ions are stable at the interfacial region. It was found that the hydroxyde anion is slightly unstable compared to the case of hydronium cation, providing the answer for the question "Is water surface acidic or basic ?" In terms of ice surface, we elucidated the origin of the spectroscopic response for OH vibration of water, and provided a basis for the interpretation of the surface specific spectroscopy, which is a very powerful experimental probe of the interfacial molecular structure.
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