INVESTIGADORES
RAMIREZ PASTOR Antonio Jose
artículos
Título:
Adsorption of polyatomics: theoretical approaches in model systems and applications
Autor/es:
J. L. RICCARDO; F. ROMÁ; A. J. RAMIREZ-PASTOR
Revista:
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
Referencias:
Año: 2006 vol. 20 p. 4709 - 4778
ISSN:
0217-9792
Resumen:
The adsorption of polyatomics on one- and two-dimensional lattices is studied by com-
17 bining theoretical modeling, Monte-Carlo (MC), simulations and their correspondence
with experimental results. In one dimension, the rigorous statistical thermodynamics ofbining theoretical modeling, Monte-Carlo (MC), simulations and their correspondence
with experimental results. In one dimension, the rigorous statistical thermodynamics of
19 interacting chains has been presented. With respect to two-dimensional adsorption, six
dierent models to study non-interacting adsorbates have been discussed: (i) an exten-interacting chains has been presented. With respect to two-dimensional adsorption, six
dierent models to study non-interacting adsorbates have been discussed: (i) an exten-
21 sion to two dimensions of the exact thermodynamic functions obtained in one dimension;
(ii) the Flory{Huggins's approximation and its modi cation to address linear adsorbates;sion to two dimensions of the exact thermodynamic functions obtained in one dimension;
(ii) the Flory{Huggins's approximation and its modi cation to address linear adsorbates;
23 (iii) the well-known Guggenheim{DiMarzio approximation; (iv) the fourth one is a new
description of adsorption phenomena, based on Haldane's fractional statistics; (v) the(iii) the well-known Guggenheim{DiMarzio approximation; (iv) the fourth one is a new
description of adsorption phenomena, based on Haldane's fractional statistics; (v) the
25 fth so-called Occupation Balance, based on the expansion of the reciprocal of the fugac-
ity; and (vi) a simple semi-empirical model obtained by combining exact one-dimensionalfth so-called Occupation Balance, based on the expansion of the reciprocal of the fugac-
ity; and (vi) a simple semi-empirical model obtained by combining exact one-dimensional
27 calculations and Guggenheim{DiMarzio approach. In addition, the statistical thermo-
dynamics of interacting polyatomics has been developed on a generalization in the spiritcalculations and Guggenheim{DiMarzio approach. In addition, the statistical thermo-
dynamics of interacting polyatomics has been developed on a generalization in the spirit
29 of the Bragg{Williams and the quasi-chemical approximations. Comparison with MC
simulations and experimental adsorption isotherms are used to test the accuracy andof the Bragg{Williams and the quasi-chemical approximations. Comparison with MC
simulations and experimental adsorption isotherms are used to test the accuracy and
31 reliability of the proposed models. Finally, applications to heterogeneous systems and
multilayer adsorption are discussed.reliability of the proposed models. Finally, applications to heterogeneous systems and
multilayer adsorption are discussed.