2017 Fiscal Year Final Research Report
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 |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Keywords | 水素 / 凝縮系 / 核量子性 / 量子分子動力学法 |
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| 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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| Free Research Field |
物理化学、化学物理、計算科学
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