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Descripción
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| Molecular dynamics simulations have been performed on an aqueous solution of TIP4P/2005 water and NaCl using the direct coexistence technique to determine the equilibrium line ice/NaCl solution and the freezing point depression of water in presence of NaCl at different salt concentrations below the eutectic point. We used large samples in order to avoid finite size effects and to minimize the error on the determination of the freezing temperature. Our results are in excellent agreement with the experimental freezing point depression showing that the set of parameters used in this work for the water and NaCl is a very good choice to reproduce the thermodynamic properties of the water/NaCl system with molecular dynamics simulations. | |
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Internacional
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Si |
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JCR del ISI
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Si |
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Título de la revista
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Journal of Molecular Liquids |
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ISSN
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0167-7322 |
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Factor de impacto JCR
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4,513 |
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Información de impacto
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Datos JCR del año 2017 |
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Volumen
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DOI
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Número de revista
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Desde la página
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513 |
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Hasta la página
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519 |
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Mes
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SIN MES |
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Ranking
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