Macroscopic topography, surface structure

The starting point of molecular simulation methods is - as in the density functional theory - the well-defined microscopic description of the system studied. This macroscopic (molecular) specification includes (1) the equations of statistical thermodynamics describing the fluid/fluid and solid/fluid interactions, and (2) the molecular model of solid adsorbent. This model should take into account all possible and reliable information on the solids, most of which can be developed from various modern surface science techniques [417]. For instance, some important data on the bulk crystalline structures are given by the X-ray diffraction or neutron diffraction, but the scanning tunelling microscopy is a valuable source of information on the topography of a surface solid. For solving... 

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