Molecular dynamics simulation data: mW and MLmW water model ice nucleation on a hydrophilic substrate with negative pressure
This dataset contains the data supporting Figures in the study by Rosky et al., "Molecular simulations reveal that heterogeneous ice nucleation occurs at higher temperatures in water under capillary tension", submitted for publication in Atmospheric Chemistry and Physics in February 2023. Input files for reproducing the molecular dynamics simulations are included.
The abstract from the paper reads: Using a molecular model of water freezing on a hydrophilic substrate, it is found that heterogeneous ice nucleation rates occur at higher temperatures in water that is under tension, in other words under negative pressure. For pressures ranging from from 1 atm to -1000 atm, the simulations reveal that the temperature corresponding to the intensive heterogeneous nucleation rate, j, increases linearly as a function of negative pressure. Simulations of water in capillary bridges confirm that negative Laplace pressure within the water corresponds to an increase in heterogeneous freezing temperature with freezing temperature increasing linearly with inverse capillary height. Varying the height and width of the capillary bridge reveals the role of geometric factors in heterogeneous ice nucleation. Ice nucleation does not occur in the region within 10 Angstroms of the air-water interface and shows a preference for nucleation in the region just beyond 10 Angstroms. The nucleation rate is enhanced when water is confined between substrate surfaces less than ~20 Angstroms in separation.
Molecular dynamics simulation data: mW and MLmW water model ice nucleation on a hydrophilic substrate with negative pressure.
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