Abstract The structural properties of water at different temperatures and pressures have been investigated by using a flexible water model and the inherent structure mechanism. The presence of 60$^\circ$ peak in the O--O--O angle distribution function and the behaviours of the hydrogen bonds in the first shell indicate that some water molecules in the second shell move toward the central molecules through the bending (not breaking) of hydrogen bonds and even become first-shell molecules of the central molecule on the basis of the O--O cutoff distance but not first-shell molecules by means of the hydrogen-bond criterion. The inherent-structure analysis of the O--O radial distribution functions at different pressures shows that the first peak is almost independent of the pressure; the position of second peak moves from 0.45 to 0.32nm as the pressure increases from $1\times 10^5$Pa to $1\times 10^9$Pa. This particularly evident pressure effect, i.e. the constant nearest-neighbours and the transformation of outer-neighbours on the basis of O--O distance, together with the results at different temperatures, gives a positive evidence for the two-state outer-neighbour mixture model: liquid water is a mixture of Ice-Ih-type-bonding and Ice-II-type bonding structures.
Received: 11 March 2004
Revised: 16 December 2004
Accepted manuscript online:
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos 10174082 and 10374089).
Cite this article:
Liu Chang-Song (刘长松), Liang Yun-Feng (梁云峰), Zhu Zhen-Gang (朱震刚), Li Guang-Xu (黎光旭) A molecular level study of liquid water with a flexible water model 2005 Chinese Physics 14 785
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