Two water layers adsorbed on a model silver iodide basal face are simulated at nine temperatures from 150 to 425 K using Monte Carlo methods. The periodic unit cell of 96 internally rigid water molecules (interacting via the revised central-force potentials) couples to the rigid-substrate atoms via effective pair potentials with Lennard-Jones short-range and Coulomb long-range terms. The distribution of molecules perpendicular to the substrate exhibits layering, and individual layer structure factors, dipole moments, and "pseudodiffusion" coefficients are calculated. A complex temperature dependence with the two layers taking on different solidlike, quasiliquid, or liquid properties at the same T is observed. Both layers appear to be solid at the lowest T studied. But for T ≥ 265 K the upper layer becomes increasingly liquidlike with increasing T, whereas the lower layer of water molecules remains generally solidlike up to T=325 K. Comparisons are made with constant number, volume, and temperature bulk ice Monte Carlo simulations and (flexible molecule) molecular-dynamics simulations using the same water-water potentials. Pseudodiffusion coefficients are compared with experimental values for ice, water, and with a quasiliquidlike layer of water on ice.
J. H. Taylor and B. N. Hale, "Monte Carlo Simulations of Water-Ice Layers on a Model Silver Iodide Substrate: A Comparison with Bulk Ice Systems," Physical Review B (Condensed Matter), vol. 47, no. 15, pp. 9732 - 9741, American Physical Society (APS), Apr 1993.
The definitive version is available at https://doi.org/10.1103/PhysRevB.47.9732
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© 1993 American Physical Society (APS), All rights reserved.
01 Apr 1993