Intermolecular and intramolecular dynamics of anomalous condensed-phase hydrogen systems
Project/Area Number |
15K05386
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Research Category |
Grant-in-Aid for Scientific Research (C)
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Allocation Type | Multi-year Fund |
Section | 一般 |
Research Field |
Physical chemistry
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Research Institution | Kyoto University |
Principal Investigator |
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Project Period (FY) |
2015-04-01 – 2018-03-31
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Project Status |
Completed (Fiscal Year 2017)
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Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2015: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
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Keywords | 水素 / 凝縮系 / 核量子性 / 量子分子動力学法 / 水素凝縮系 / 核量子効果 / 凝集系水素 / 非平衡定常 / 分子動力学法 |
Outline of Final Research Achievements |
We computationally realized and investigated supercooled hydrogen liquid by a recently developed non-empirical real-time molecular dynamics method, which describes non-spherical hydrogen molecules with the nuclear quantum effects. We demonstrated that the hydrogen supercooled liquid is not a simply cooled liquid but rather exhibits intrinsic structural and dynamical characters including a precursor of tunneling and superfluidity which neither normal hydrogen liquid nor solid possesses. In addition, we for the first time performed non-equilibrium molecular dynamics simulations of hydrogen molecules under a temperature gradient taking into account nuclear quantum effects. We found the dynamical ordering of translational and H-H vibrational motions of molecules purely induced by the heat flux despite the little structural ordering, which can be regarded as molecular self-solidification for efficient heat conduction.
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Report
(4 results)
Research Products
(23 results)
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[Journal Article] Density Gradation of Open Metal Sites in the Mesospace of Porous Coordination Polymers2017
Author(s)
Jingui Duan, Masakazu Higuchi, Jiajia Zheng, Shin-ichiro Noro, I-Ya Chang, Kim Hyeon-Deuk, Simon Mathew, Shinpei Kusaka, Easan Sivaniah, Ryotaro Matsuda, Shigeyoshi Sakaki, and Susumu Kitagawa
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Journal Title
J. Am. Chem. Soc.
Volume: 139
Issue: 33
Pages: 11576-11583
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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