| Project/Area Number |
22540423
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Biophysics/Chemical physics
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| Research Institution | Chukyo University |
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Principal Investigator |
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| Project Period (FY) |
2010 – 2012
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| Project Status |
Completed (Fiscal Year 2012)
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| Budget Amount *help |
¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2012: ¥260,000 (Direct Cost: ¥200,000、Indirect Cost: ¥60,000)
Fiscal Year 2011: ¥260,000 (Direct Cost: ¥200,000、Indirect Cost: ¥60,000)
Fiscal Year 2010: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
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| Keywords | 分子シミュレーション / モンテカルロ法 / 拡張アンサンブル法 / 液体‐液体相転移 / 水 / L-J アルゴン / モンテカルロ(MC)法 / 結晶氷 / アルゴン / 液体‐固体相転移 / 単原子水 (mW)モデル / L-Jポテンシャル / 液体-液体相転移 / 液体-固体相転移 / monatomic water(mW)ポテンシャル / L-jポテンシャル / アモルファス氷 / モンテカルロ計算 / monatomic water(mW)モデル / MUCA MC / MUTH MC / MUBA MC |
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| Research Abstract |
Monte Carlo calculations under the extended ensemble were performed to investigate the various character of water. In order to investigate the existence possibility of the "liquid-liquid phase transition" and "second critical point" of water under low temperature and high-pressure conditions, the multibaric-isothermal Monte Carlo calculation was carried out at 180K with the 216 water by using the monatomic (mW) model. While updating the MUBA weight factor, the significant changes in volume and in structure, which are considered to be phase transitions, were found at 0.2 GPa and 0.5GPa. Since there were several states that have different volume under the same pressure in the present system, we need to find another way to express the MUBA weight factor.
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