Publications [#261100] of Stefano Curtarolo

Papers Published
  1. Curtarolo, S; Stan, G; Bojan, MJ; Cole, MW; Steele, WA, Threshold criterion for wetting at the triple point, Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, vol. 61 no. 2 (February, 2000), pp. 1670-1675 [11046451] .

    Abstract:
    Grand canonical simulations are used to calculate adsorption isotherms of various classical gases on alkali metal and Mg surfaces. Ab initio adsorption potentials and Lennard-Jones gas-gas interactions are used. Depending on the system, the resulting behavior can be nonwetting for all temperatures studied, complete wetting, or (in the intermediate case) exhibit a wetting transition. An unusual variety of wetting transitions at the triple point is found in the case of a specific adsorption potential of intermediate strength. The general threshold for wetting near the triple point is found to be close to that predicted with a heuristic model of Cheng et al. This same conclusion was drawn in a recent experimental and simulation study of Ar on CO2 by Mistura et al. These results imply that a dimensionless wetting parameter w is useful for predicting whether wetting behavior is present at and above the triple temperature. The nonwetting/wetting crossover value found here is w approximately 3.3.