| Budget Amount *help |
¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2015: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2014: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2013: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
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| Outline of Final Research Achievements |
The effect of the intramolecular vibration of water on the translational and rotational dynamics was analyzed in supercritical conditions by means of molecular dynamics simulation. The role of the internal degrees of freedom was investigated through the comparison of rigid and flexible models of water. At lower temperatures close to the ambient, the effect of the flexibility is larger because of the network structure of hydrogen bonds. As the temperature increases, the effect of the flexibility becomes smaller because of the breakage of the hydrogen bonds.
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