Theoretical prediction of new ice polymophs and their phase behaviors
| Project/Area Number |
25288008
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Partial 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 |
Tanaka Hideki 岡山大学, 自然科学研究科, 教授 (80197459)
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| Co-Investigator(Kenkyū-buntansha) |
MATSUMOTO Masakazu 岡山大学, 大学院自然科学研究科, 准教授 (10283459)
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥18,070,000 (Direct Cost: ¥13,900,000、Indirect Cost: ¥4,170,000)
Fiscal Year 2015: ¥5,460,000 (Direct Cost: ¥4,200,000、Indirect Cost: ¥1,260,000)
Fiscal Year 2014: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2013: ¥7,670,000 (Direct Cost: ¥5,900,000、Indirect Cost: ¥1,770,000)
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| Keywords | 水 / 氷 / ハイドレート / シミュレーション / 高圧 |
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| Outline of Final Research Achievements |
We have calculated various thermal properties of ices including ice XVI such as the negative thermal expansivity. It is also found a possible mechanism for contraction of ice upon accommodation of guest spaces and disappearance of the negative thermal expansivity. Large scale molecular dynamics simulations, which are much closer to laboratory conditions, have been performed to investigate a dissociation mechanism of methane clathrate hydrate. A large and a long time molecular dynamics simulation reveals that a plastic phase of water transforms to ice VII via second order phase transition in high temperature and pressure condition, whereby a critical line replaces the usual phase boundary of first order.
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Report
(4 results)
Research Products
(34 results)
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[Presentation] 解析と可視化2015
Author(s)
松本正和
Organizer
分子シミュレーションスクール
Place of Presentation
愛知県岡崎市 分子科学研究所
Year and Date
2015-10-14
Related Report
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