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Estimation of the Thermodynamic Limit of Overheating for Bulk Water from Interfacial Properties |
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| Authors: | A R Imre A Baranyai U K Deiters P T Kiss T Kraska S E Quiñones Cisneros |
| Affiliation: | 1. HAS Centre for Energy Research, P.O. Box 49, Budapest, 1525, Hungary 2. Institute for Physical Chemistry, University of Cologne, Luxemburger Str. 116, 50939?, Cologne, Germany 3. Institute of Chemistry, E?tv?s University, P.O. Box 32, Budapest 112, 1518, Hungary 4. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apdo. Postal 70-360, 04510?, Mexico, DF, Mexico |
| 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 state. 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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