The structure and thermodynamics of a solid–fluid interface. II

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Abstract
The structure and thermodynamics of a fluid interface at a solid surface is analyzed by performing molecular dynamics calculations for fluid systems up to fcc(111), fcc(100), and bcc(100) surfaces. The calculations are carried out at the triple‐point of a Lennard‐Jonesium and show that the structure is given by the short‐range strong repulsive part of the Lennard‐Jones potential. The stratification decays exponentially and approximatively as exp[(−z/(ξΔz2)] where Δz is the spacing between fluid layers; Δz depends on the index and the lattice structure. Also the lattice order (bond orientation) in the layers decay exponentially with the distance z to the surface. The surface tension is estimated to be small.