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From realistic to simple models of associating fluids. II. Primitive models of ammonia, ethanol and models of water revisited

Recently developed methodology to construct primitive models of associating fluids directly from realistic intermolecular potential functions is applied to ammonia, ethanol and several models of water. Hard cores of the molecules are pictured as fused hard-sphere bodies defined by composite short-range repulsions, and the Coulombic repulsions and attractions are approximated by hard-sphere and square-well potentials, respectively. Hard-sphere diameters are determined directly from the parent potential using a theoretical route and the range of the square-well attraction is adjusted using constraints imposed on hydrogen bonding. It is shown that the developed primitive models, despite their simplicity and lack of any long-range interactions, are able to reproduce the structural properties (the set of the site–site correlation functions) of the parent realistic models and may thus serve well as a reference in the perturbation theory.