R. Wojsz et Ap. Terzyk, THE STRUCTURAL PARAMETERS OF MICROPOROUS SOLID, INCLUDING FRACTAL DIMENSION, ON THE BASIS OF THE POTENTIAL-THEORY OF ADSORPTION - THE GENERAL-SOLUTION, Computers & chemistry, 21(2), 1997, pp. 83-87
A program in Fortran has been created on the basis of programs LMDIF t
aken from the Minpack Library and also from the book Numerical Recipes
in Forti an [Press et al. (1992), 2nd edn, Cambridge University Press
, Cambridge]. The program permits the calculation of the structural pa
rameters of adsorbents, including fractal dimension, and is based on t
he extension of the potential theory of adsorption (DA adsorption) giv
en by Dubinin and Astakhov (1971) [Izv. AN. SSSR, Ser Khim. 5, 11-17].
To minimize the number of approximated parameters the program describ
es the cases where n (the parameter of the DA adsorption isotherm equa
tion) can be different or equal to 2, but assumed ''a priori''. In thi
s case the number of parameters is equal to 4. However, for one system
only was a reliable value of the fractal dimension obtained: the inst
ance of adsorbate-adsorbent (zeolite NaA-water). For this reason we in
clude a supplement to the program, which allows the calculation of str
uctural parameters for the adsorbent on the basis of a five-parameter
equation (N = 5) where n is approximated. In this case all obtained fr
actal dimension values are reliable and these suggest that among the z
eolites investigated by us the deviation from planarity decreases in t
he order CaA > NaA > MgA > MgY > NH4Y. Copyright (C) 1996 Elsevier Sci
ence Ltd