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Issue 3, 2009
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Triple points and coexistence properties of the dense phases of water calculated using computer simulation

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Abstract

In recent years our group has performed a thorough study of the dense region of the phase diagram of water. In this paper we report the numerical results for the triple points and for the change in volume, Δv, and enthalpy, ΔH, along the coexistence lines involving liquid water and/or ices ih (hexagonal), II, III, V and VI for several simple water models. The predictions for Δv using the TIP4P/2005 model are in excellent agreement with the experimental values. As to ΔH for the same model, the computer simulation results are also satisfactory although there are small but significant differences between simulation and experiment.

Graphical abstract: Triple points and coexistence properties of the dense phases of water calculated using computer simulation

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Publication details

The article was received on 25 Jul 2008, accepted on 19 Sep 2008 and first published on 06 Nov 2008


Article type: Paper
DOI: 10.1039/B812832D
Citation: Phys. Chem. Chem. Phys., 2009,11, 556-562
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    Triple points and coexistence properties of the dense phases of water calculated using computer simulation

    J. L. F. Abascal, E. Sanz and C. Vega, Phys. Chem. Chem. Phys., 2009, 11, 556
    DOI: 10.1039/B812832D

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