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Multiple minima hypersurfaces studies of aluminosilicate hydration
Author(s) -
PérezBadell Yoana,
Montero Luis A.
Publication year - 2009
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.22292
Subject(s) - aluminosilicate , maxima and minima , ab initio , zeolite , aluminate , computational chemistry , quantum , chemistry , internal energy , quantum chemical , thermodynamics , materials science , chemical physics , molecule , physics , quantum mechanics , organic chemistry , mathematics , catalysis , mathematical analysis , cement , metallurgy
Hydrothermal zeolite synthesis is a complex process that is difficult to analyze experimentally. In this work, the role of water as solvent on the formation of aluminate and aluminosilicate clusters is described by quantum chemical calculations. The multiple minima hypersurfaces approach was used. It combines quantum chemical Hamiltonians for the calculation of the internal energy with statistical modeling and formulae for the calculation of thermodynamic functions of association. The structures of most probable hydration clusters are proposed and some of their association properties are calculated. Ab initio and semiempirical calculations of the structures and relevant reactions of aluminate and aluminosilicate fragments were reported. The results could be employed for an interpretation of the aluminosilicate synthesis. Calculations demonstrate the importance of considering other than the deepest minimum structures, giving a significant role to consider entropy of association. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010