A Comparison of Cluster and Fragment Methods of Calculating
Adsorption Characteristics for Nonuniform Surfaces

Yu. K. Tovbin, T. V. Petrova, and E. V. Votyakov

State Scientific Center of the Russian Federation, Karpov Institute of Physical Chemistry,
ul. Vorontsovo pole 10, Moscow, 103064 Russia

Received January 26, 1995

Abstract—The adsorption isotherms, heats of adsorption, and adsorption–desorption unimolecular rates cal-
culated by the cluster and fragment methods for nonuniform surfaces are compared. In the cluster method, the
lateral interactions are calculated to a quasi-chemical approximation, whereas in the fragment method, exactly.
The two methods yield close results: outside the regions of phase transitions, their predictions virtually coin-
cide, whereas at the beginning and the end of a phase transition, the deviations vary within 2–5%, depending
on the property studied.


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