Development of first principles thermodynamic integration method and application to the hydrous phases in the Earth
| Project/Area Number |
26400516
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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 |
Petrology/Mineralogy/Economic geology
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| Research Institution | Ehime University |
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Principal Investigator |
Tsuchiya Jun 愛媛大学, 地球深部ダイナミクス研究センター, 准教授 (00527608)
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| Co-Investigator(Kenkyū-buntansha) |
土屋 卓久 愛媛大学, 地球深部ダイナミクス研究センター, 教授 (70403863)
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| Project Period (FY) |
2014-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2014: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | 熱力学積分 / 揮発性物質 / 地球深部 / 第一原理計算 / 含水物質 / 高圧 / 含水マグマ / 自由エネルギー / 熱力学積分法 |
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| Outline of Final Research Achievements |
In this project we have developed the new technique based on the themodynamic integration method and first principles molecular dynamics simulation to determine the Gibbs free energy of hydrous materials, in order to estimate the partition coefficients of hydrogen between mantle phases. Since we found that large scale computation is needed in order to quantitatively estimate the free energy, we have also developed this method that can be conducted on supercomputer.
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Report
(4 results)
Research Products
(27 results)
