Molecular Dynamics Studies of Liquids
Over the past few years it has become apparent that certain properties of liquids can be calculated accurately with the interparticle potential as the only input requirement. The basic calculation is simply the solution of the classical equations of motion for a few hundred particles interacting with the given potential; the ‘data’ provided by such a computer ‘experiment’ can then be used to calculate a variety of liquid properties.
This presentation is concerned with three liquids: argon, sodium, and water; considerable work has been done on these liquids along the lines indicated above. For these three liquids the process of self-diffusion is dealt with in detail; a brief discussion of other properties is also given in appropriate places.
The results on self-diffusion show clearly that the notion of ‘diffusion by jumps’ or the ‘quasicrystalline’ behavior of particle motions in liquids has no validity in any of the three liquids; from the calculations on liquid sodium it is concluded that in liquid metals the constant of self-diffusion depends more sensitively on the details of the potential than some other properties of the liquid. In all three liquids the results show why the data on neutron inelastic scattering, when interpreted in terms of overly simple models of self-diffusion, will appear to support the erroneous notion of the quasicrystalline behavior of liquids.
KeywordsPair Correlation Pair Potential Infinite System Neutron Inelastic Scattering Liquid Argon
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