2012 Fiscal Year Final Research Report
A study of path integral simulation on anomalous phases of ice induced by the quantum effect of hydrogen atom
| Project/Area Number |
23654149
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Biophysics/Chemical physics
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| Research Institution | Nara Women's University |
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Principal Investigator |
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| Project Period (FY) |
2011 – 2012
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| Keywords | 低温 / 化学物理 / 分子動力学 / 経路積分 / 氷 |
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| Research Abstract |
We have carried out the path integral molecular dynamics simulations of high-densitycubic ice where each atomic nucleus is quantized. Thequantum effect of atoms on the static properties has been revealed in this ice at low temperatures and high densities. It has been found that the quantum nature of atoms plays an essentialrole to maintain the ice lattice structure while the cubic ice structure is collapsed under compressed conditions to become a high density amorphous statewhich the simulationstarting from the ice configuration eventually reaches. We have found that there is non-zero distribution probability at which hydrogen atoms are located at the midpoints between two neighboring oxygen atoms.
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