Ultra high-performance and -reliablity design of metal-organic materials for high-density hydrogen storage
| Project/Area Number |
23241027
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| Research Category |
Grant-in-Aid for Scientific Research (A)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Environmental technology/Environmental materials
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| Research Institution | Tohoku University |
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Principal Investigator |
KAWAZOE Yoehiyuki 東北大学, 未来科学技術共同研究センター, 名誉教授 (30091672)
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| Co-Investigator(Kenkyū-buntansha) |
MIZUSEKI Hiroshi 韓国科学技術研究院, 主幹研究員 (00271966)
BELOSLUDOV Rodion 東北大学, 金属材料研究所, 准教授 (10396517)
SAHARA Ryoji 物質・材料研究機構, 元素戦略材料センター 構造材料ユニット 組織設計グループ, 主幹研究員 (30323075)
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| Project Period (FY) |
2011-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥49,140,000 (Direct Cost: ¥37,800,000、Indirect Cost: ¥11,340,000)
Fiscal Year 2014: ¥10,270,000 (Direct Cost: ¥7,900,000、Indirect Cost: ¥2,370,000)
Fiscal Year 2013: ¥12,870,000 (Direct Cost: ¥9,900,000、Indirect Cost: ¥2,970,000)
Fiscal Year 2012: ¥10,010,000 (Direct Cost: ¥7,700,000、Indirect Cost: ¥2,310,000)
Fiscal Year 2011: ¥15,990,000 (Direct Cost: ¥12,300,000、Indirect Cost: ¥3,690,000)
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| Keywords | van der Waals力 / グラフェン / クラスレート水和物 / 時間依存DFT計算 / 有機金属構造体 / 材料探索 / 材料設計 / 第一原理計算 / 数値シミュレーション / 全電子混合基底法 / ファンデ ルワールス力 / 金属酸化物構造体 / 水素貯蔵重量比 / スーパーコンピューター / 水素貯蔵材料 / シミュレーション研究 / MOF / 吸着エネルギー / ナノチューブ / Al(111)表面 / スピルオーバー過程 |
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| Outline of Final Research Achievements |
Concerning the basis of energy problem solving, we have established an absolute strength estimation for van der Waals force, and applied it using ab initio computer simulation to gest-host systems such as hydrogen and other gas molecules included in metal organic frameworks, clathrate hydrates, and so on. The software developed in this study is a general one and applicable to many important systems, overcoming the present level of phenomenology to treat van der Waals force. It is
expected that the proposed various efficient and clean gas storage materials are realized experimentally and in the future commercialized in industries.
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Report
(5 results)
Research Products
(45 results)
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[Presentation] “Development of the All-electron Mixed Basis Program, TOMBO”2013
Author(s)
Kaoru Ohno, Riichi Kuwahara, Shota Ono, Hitoshi Adachi, Yoshifumi Noguchi, Marcel H. F. Sluiter, Ryoji Sahara and Yoshiyuki Kawazoe,
Organizer
The Eighth General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization (8thACCMS-VO)
Place of Presentation
Tohoku University,Sendai,Japan
Related Report
Invited
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[Presentation] “TOMBO, an All-electron Mixed Basis Program”2013
Author(s)
Kaoru Ohno, Riichi Kuwahara, Shota Ono, Hitoshi Adachi, Yoshifumi Noguchi, Marcel H. F. Sluiter, Ryoji Sahara and Yoshiyuki Kawazoe
Organizer
International Union of Materials Research Society International Conference in Asia 2013 IUMRS-ICA
Place of Presentation
Tohoku University,Sendai,Japan
Related Report
Invited
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