The thickness of a liquid layer on the free surface of ice as obtained from computer simulation - Condensed Matter > Other Condensed MatterReportar como inadecuado




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Abstract: Molecular dynamic simulations were performed for ice Ih with a free surfaceby using four water models, SPC-E, TIP4P, TIP4P-Ice and TIP4P-2005. Thebehavior of the basal plane, the primary prismatic plane and of the secondaryprismatic plane when exposed to vacuum was analyzed. We observe the formationof a thin liquid layer at the ice surface at temperatures below the meltingpoint for all models and the three planes considered. For a given plane it wasfound that the thickness of a liquid layer was similar for different watermodels, when the comparison is made at the same undercooling with respect tothe melting point of the model. The liquid layer thickness is found to increasewith temperature. For a fixed temperature it was found that the thickness ofthe liquid layer decreases in the following order: the basal plane, the primaryprismatic plane, and the secondary prismatic plane. For the TIP4P-Ice model, amodel reproducing the experimental value of the melting temperature of ice, thefirst clear indication of the formation of a liquid layer appears at about -100Celsius for the basal plane, at about -80 Celsius for the primary prismaticplane and at about -70 Celsius for the secondary prismatic plane.



Autor: M. M. Conde, C. Vega, A. Patrykiejew

Fuente: https://arxiv.org/







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