Abstract
The adsorption is studied of a fluid at a structured solid substrate by means of computer simulations on the Delft Molecular Dynamics Processor. Two types of particles are present, 2904 of one type for building a three-layer substrate and about 8500 of another type for composing the fluid. Interactions between like and unlike atoms are modeled by pair potentials of Lennard-Jones form cut off at 2.5σ. Simulations are performed at constant temperature and variable ratio of substrate-adsorbate to adsorbate-adsorbate attraction. On the basis of measurements of density profiles, coverages, surface tensions, and contact angles, a wetting as well as a drying phase transition have been identified. Both transitions are of first order.
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Sikkenk, J.H., Indekeu, J.O., van Leeuwen, J.M.J. et al. Simulation of wetting and drying at solid-fluid interfaces on the Delft Molecular Dynamics Processor. J Stat Phys 52, 23–44 (1988). https://doi.org/10.1007/BF01016402
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DOI: https://doi.org/10.1007/BF01016402