Theoretical Study on the chiral order in liquid water
| Project/Area Number |
16K05658
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Okayama University |
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Principal Investigator |
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| Project Period (FY) |
2016-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2018: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2017: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2016: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Keywords | 水 / 構造 / シミュレーション / 分子動力学 / 氷 / 相図 / キラリティ / 極限環境の水 / 結晶構造 / 物理化学 / 構造解析 / 水素結合ネットワーク / 多形 / 超高圧 / 負圧 / エアロアイス / ネットワーク構造 / 統計力学 / 過冷却 / 液体の構造 / 計算機シミュレーション / パターンマッチング |
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| Outline of Final Research Achievements |
A new order parameter is proposed to distinguish the structures of water at room temperature, supercooled water and several types of ice at the molecular level. Using this technique, the process of ordering supercooled water into ice can be visualized. Molecular dynamics simulations were performed under high pressure to discover that at least two new ice crystals are spontaneously formed and to develop a method to identify their structures. The phase diagram of ice at negative pressure has been proposed, but we have made a deeper consideration of it, investigated an unprecedented number of crystal structures, and proposed a more realistic phase diagram of negative pressure. For the simulation, software for easily making crystal structure of all ice was made and was opened to public free of charge.
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| Academic Significance and Societal Importance of the Research Achievements |
太陽系には極低温・真空から超高温高圧までさまざまな環境の氷が存在し、天体の物理的性質に大きな影響を与えている。我々のこの3年間の研究では、非常に幅広い温度・圧力範囲での氷の性質を理論的に予測し、これまでの未解決問題をいくつも解決に導いた。また、シミュレーションや解析を助けるさまざまなソフトウェアや解析指標を提案し、この研究分野の研究の発展に寄与した。
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Report
(4 results)
Research Products
(24 results)
