ISSN:
1432-2234
Keywords:
Molecular mechanics
;
Activation energy
;
Zeolites
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Potential energy functions suitable for the (Cs1−xNaxT2O4)-A type zeolite family were obtained from the known crystal structure of Cs7Na5-A zeolite. Using these potential functions, several other crystal structures in these family were obtained by molecular mechanical calculations. The activation energy α- to α-cage transmission of the H2 molecule and the void volume of Cs3Na9-A zeolite were calculated.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00527677
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