期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3608412
关键词
ab initio calculations; hydrogen bonds; intramolecular mechanics; isothermal transformations; liquid structure; molecular dynamics method; molecular moments; water
资金
- National Natural Science Foundation of China [10734140, 60921062]
- National Basic Research Program of China (973 Program) [2007CB815105]
The changes of structure and distribution of dipole moment of water with temperatures up to 2800 K and densities up to 2.2 g/cm(3) are investigated using ab initio molecular dynamics. Along the isochore of 1.0 g/cm(3), the structure of liquid water above 800 K is dramatically different from that at ambient conditions, where the hydrogen-bonds network collapses. Along the isotherm of 1800 K, the transition from the liquid state to an amorphous superionic phase occurs at 2.0 g/cm(3) (32.9 GPa), which is not observed along the isotherm of 2800 K. With increasing temperature, the average dipole moment of water molecules is decreased arising from the weakened polarization by the collapse of the hydrogen-bonds network, while it is contrarily increased with compression due to the strengthening effect upon the polarization of water molecules. Both higher temperature and pressure broaden the distribution of dipole moment of water molecules due to the enhanced intramolecular charge fluctuations. (C) 2011 American Institute of Physics. [doi:10.1063/1.3608412]
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