Abstract
The polarization model, previously introduced to approximate both intramolecular and intermolecular interactions in water, has been extended to include pentavalent phosphorus. The extension appears to be successful in representing structures of simple compounds of P5+ with O2− and H+. The model has been applied to statistical mechanical study of liquid phospheric acid at 200 C, using the Monte Carlo method of computer simulation for 216-atom systems. Two versions of the simulation have been implemented corresponding to stoichiometrically equivalent but experimentally distinguishable materials: (a) 27 orthophosphoric acid molecules, and (b) a mixture of water and polyphosphoric acid. Pair correlation functions for all types of atom pairs, as well as details of acid dissociation statistics, have been computed for both materials.
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