| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2015: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Outline of Final Research Achievements |
In this research project, a new multiscale molecular simulation system considering nuclear quantum fluctuation for large-scale hydrogen bond molecular systems is developed. The new program realizes both equilibrium and nonequilibrium simulations considering the nuclear quantum fluctuation, employing a multiscale method treating the important moieties in the molecular system quantum mechanically, and the other moieties classically. The software is further improved to execute efficient molecular simulations. The new simulation system is applied to various hydrogen bond systems to execute simulations treating the nuclear quantum fluctuation. The effect of the nuclear quantum fluctuation on the hydrogen bond and the entire molecular structure is elucidated.
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