期刊
CHEMPHYSCHEM
卷 9, 期 18, 页码 2737-2741出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200800539
关键词
critical phenomena; liquids; molecular dynamics; phase transitions; water chemistry
资金
- Deutsche Forschungsgemeinschaft [FOR 436]
We explore the phase diagram of the metastable TIP4P-Ew liquid model water from 360 K down to 150 K at densities ranging from 0.950 to 1.355 g cm(-3). In addition to the low-density/high-density (LDL/HDL) liquid-liquid transition, we observe a structural high-density/very high-density (HDL/VHDL) transformation for the lowest temperatures at 1.30 g cm(-3). The characteristics of the isobars and isotherms suggest the presence of a stepwise HDL/VHDL transition with first-order-like appearance. In addition, we also identify an apparent pretransition at 1.24 g cm(-3), which suggests that the experimentally detected LDA/VHDA transformation might evolve into a multiple-step process with different local structures representing local minima in the free-energy land-scape. Such a scenario is supported by a pronounced correlation between the isothermal density dependence of the pressure, with a stepwise increase of the oxygen coordination number, due to the appearance of interstitial water molecules.
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