| Budget Amount *help |
¥16,770,000 (Direct Cost: ¥12,900,000、Indirect Cost: ¥3,870,000)
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: ¥6,630,000 (Direct Cost: ¥5,100,000、Indirect Cost: ¥1,530,000)
Fiscal Year 2016: ¥7,280,000 (Direct Cost: ¥5,600,000、Indirect Cost: ¥1,680,000)
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| Outline of Final Research Achievements |
The molecular structure and hydrogen bonding (H-bonding) network at the water and the ice surfaces and interfaces attract broad interest in many fields of science because of its physical, chemical, and biological relevance. Vibrational sum frequency generation (VSFG) spectroscopy has become a very powerful probe to enable discussion of the detailed interfacial structures involved in monolayer sensitivity. The molecular dynamics (MD) computer simulation technique combined with direct calculation of VSFG spectra is now a powerful tool for the interpretation of the measured spectra. In this study, we mainly elucidate i) the detailed structure of ice surface in a wide range of temperature from 100 K to 270 K, and ii) the molecular structure at two representative zwitterionic biomembrane/water interfaces such as phosphatidylcholine/water and phosphatidylethanolamine/water by MD simulation combined with VSFG calculation.
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