ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Specimens of amorphous zirconium phosphates specifically formed by alkali metal cations were first studied as models of biological membranes. The mechanism of ion motion in zirconium phosphate ultrapores was investigated by the SCF MO LCAO method using a CNDO/2 approximation. Differently arranged dihydrophosphate groups were considered as models of the sorbent channel surface. Analysis of the form of potential surfaces resulting from the motion of lithium, sodium, and potassium ions near the charged centers showed that the value and position of energy barriers essentially depend on the nature of cation and the size of the pore that it penetrated into. Optimum conditions for the selectivity absorption of the ions and their further advance along the ultrapore channel are created if the cation size corresponds to the ultrapore diameter.
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560160406
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