Statistical model neutron diffraction

With the exception of the clathrate framework model, all these hypotheses appear to be qualitatively consistent with the available X-ray diffraction data on liquid water. It is argued by some investigators, however, that there are still significant inconsistencies between the most sophisticated statistical thermodynamic models for liquid water and the most sophisticated X-ray and neutron diffraction measurements [734-736]. The interpretation of these data from different experiments, using the concept of pair-correlation functions, shows discrepancies that are considered significant in terms of the instrumental precision, and the definitive answer seems not yet available [737J. 

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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