Car-Parrinello Simulation of Water at Supercritical Conditions
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概要
- 論文の詳細を見る
We present a first principles molecular dynamics study of water at the supercritical conditions T=647 K and ρ=0.322 g/cm^3. At these conditions, the H-bonds are continuously broken and reformed in a dynamical fashion. We analyze the peculiar H-bond environment in terms of molecular configurations and dipole moment distribution. The latter shows that on average about half of the molecules still keep their gas phase character, not forming any H-bond, while the others cluster mostly in dimer and trimer configurations.
- 理論物理学刊行会の論文
- 2000-04-28
著者
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Parrinello Michele
Max-planck-inst.fkf
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Parrinello Michele
Max-planck-institut Fur Festkorperforschung Heisenbergstr
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Liew C
National Institute Of Advanced Ind. Sci. Technol. (aist)
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LIEW Chee
Tohoku National Industrial Research Institute
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IKESHOJI Tamio
Tohoku National Industrial Research Institute
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TERAKURA Kiyoyuki
Institute for Solid State Physics, University of Tokyo
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TERAKURA Kiyoyuki
Joint Research Center for Atom Technology (JRCAT)
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Terakura Kiyoyuki
Institute For Solid State Physics University Of Tokyo
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Terakura K
Tokyo Inst. Of Tech. Yokohama
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Ikeshoji T
Tohoku National Industrial Research Institute
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Ikeshoji Tamio
Tohoku National Industrial Research Institute (tniri)
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BOERO Mauro
Joint Research Center for Atom Technology (JRCAT)
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LIEW Chee
Tohoku National Industrial Research Institute (TNIRI)
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