Estimation of the Thermodynamic Limit of Overheating for Bulk Water from Interfacial Properties

Imre, Attila R. and Baranyai, András and Deiters, Ulrich K. and Kiss, Péter T. and Kraska, Thomas and Quiñones-Cisneros, Sergio E. (2013) Estimation of the Thermodynamic Limit of Overheating for Bulk Water from Interfacial Properties. International Journal of Thermophysics, 34. pp. 2053-2064. ISSN 0195-928X

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Abstract

The limit of overheating or expanding is an important property of liquids, which is relevant for the design and safety assessment of processes involving pressurized liquids. In this work, the thermodynamic stability limit – the so-called spinodal – of water is calculated by molecular dynamics computer simulation, using the molecular potential model of Baranyai and Kiss. The spinodal pressure is obtained from the maximal tangential pressure within a liquid‒vapor interface layer. The results are compared to predictions of various equations of states. Based on these comparisons, a set of equations of state is identified which gives reliable results in the metastable (overheated or expanded) liquid region of water down to −55 MPa.

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