ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.458789