Adsorption of polyatomics: theoretical approaches in model systems and applications

J. L. RICCARDO; F. ROMÁ; A. J. RAMIREZ-PASTOR

INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Año: 2006 vol. 20 p. 4709 - 4778

0217-9792

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.