The structure and thermodynamics of a solid–fluid interface

Two sets of molecular dynamics calculations have been performed for systems of 952 Lennard-Jones particles placed up to surfaces with and without lattice structure. The calculations are performed for different pressures corresponding to dense fluid states at a temperature above the critical temperature. Only little lattice order is found in the interface and only in the contact layer direct up to the lattice surface. The excess thermodynamic functions, e.g., the surface tension, however, are found to be affected by the particle and lattice structure of the surface.