A new method for determining water-cation short-range potentials for modeling water in aluminosilicate lattices
The problem of deriving realistic interaction potentials for modeling hydrated sites within aluminosilicate structures has been considered. It is argued that since a variety of cationic sites is involved, the effect of the lattice must be taken into account explicitly, both in the derivation and in the use of H2O-cation potentials. A new method for doing this is described with examples for H2O-Si4+ and H2O-Al3+ in quartz and/or zeolite-A. A more detailed analysis for H2O-Ca2+ in zeolite-A and cement structures is presented.