Premium
Ab initio study of dissolution reactions of five‐membered aluminosilicate framework rings
Author(s) -
Xu Hua,
Van Deventer J. S. J.,
Roszak Szczepan,
Leszczynski Jerzy
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10720
Subject(s) - aluminosilicate , dissolution , ab initio , chemistry , computational chemistry , representation (politics) , cluster (spacecraft) , thermodynamics , organic chemistry , catalysis , physics , politics , political science , law , computer science , programming language
A theoretical study of five‐membered aluminosilicate framework rings and their dissolution products is presented as an approach to model the first step of stilbite geopolymerization in alkaline conditions. The molecular structures, charge distribution, thermodynamic properties, and vibrational spectra were studied for reactants and products of the dissolution process. The properties determined theoretically simulate satisfactorily the available experimental data, indicating that the chosen model of complexes is realistic. These results suggest that the short directional forces operating in minerals are important. The properties calculated for the restricted cluster are a reasonable first‐order representation of those found in the solid state. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004