| Project/Area Number |
19310083
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Nanomaterials/Nanobioscience
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| Research Institution | The Institute of Physical and Chemical Research |
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Principal Investigator |
IITAKA Toshiaki The Institute of Physical and Chemical Research, 戎崎計算宇宙物理研究室, 専任研究員 (60212700)
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| Co-Investigator(Kenkyū-buntansha) |
NOMURA Shintaro 筑波大学, 数理物質科学研究科, 准教授 (90271527)
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| Co-Investigator(Renkei-kenkyūsha) |
TSE John S. University of Saskatchewan, Prof
MA Yanming Jilin University, Prof
圓谷 和雄 明治大学, 理工学部, 教授
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| Project Period (FY) |
2007 – 2010
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| Project Status |
Completed (Fiscal Year 2010)
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| Budget Amount *help |
¥19,890,000 (Direct Cost: ¥15,300,000、Indirect Cost: ¥4,590,000)
Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2009: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2008: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2007: ¥14,430,000 (Direct Cost: ¥11,100,000、Indirect Cost: ¥3,330,000)
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| Keywords | ホスト=ゲスト型結晶 / クラスレート / ハイドレート / 結晶構造予測 / O(N)計算法 / GPGPU / 高圧 / ナノ材料 / 結晶構造探索 / 高圧物性 / 第一原理計算 / 遺伝的アルゴリズム / アクセラレータ / GPU / フラーレン / ハロゲン結合 / ナノワイヤー |
|---|
| Research Abstract |
The physical properties characteristic to host-gust materials (Ba_8Si_46,SiH_4+2H_2,Ice VII,C_60 polymer) were revealed. New crystal structures of SnH_4,GeH_4,CH_4under high pressure were predicted and implications were discussed. Simulation techniques such as O(N) quantum molecular dynamics and GPGPU (General-purpose computing on graphics processing units) were developed and applied to these problems.
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