Quasi-chemical approximation for polyatomic mixtures.
Identifieur interne : 001746 ( Ncbi/Curation ); précédent : 001745; suivant : 001747Quasi-chemical approximation for polyatomic mixtures.
Auteurs : M V Dávila [Argentine] ; P M Pasinetti ; D A Matoz-Fernandez ; A J Ramirez-PastorSource :
- Physical chemistry chemical physics : PCCP [ 1463-9084 ] ; 2016.
Abstract
The statistical thermodynamics of binary mixtures of polyatomic species was developed based on a generalization in the spirit of the lattice-gas model and the quasi-chemical approximation (QCA). The new theoretical framework is obtained by combining: (i) the exact analytical expression for the partition function of non-interacting mixtures of linear k-mers and l-mers (species occupying k sites and l sites, respectively) adsorbed in one dimension, and its extension to higher dimensions; and (ii) a generalization of the classical QCA for multicomponent adsorbates and multisite-occupancy adsorption. This process is analyzed using the partial adsorption isotherms corresponding to both species of the mixture. Comparisons with analytical data from Bragg-Williams approximation (BWA) and Monte Carlo simulations are performed in order to test the validity of the theoretical model. Even though a good fitting is obtained from BWA, it is found that QCA provides a more accurate description of the phenomenon of adsorption of interacting polyatomic mixtures.
DOI: 10.1039/c6cp03548e
PubMed: 27524375
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