Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations
The adsorption of binary mixtures on square lattices is studied by combining theoretical modeling and Monte Carlo (MC) simulations in grand canonical ensemble. The adsorption thermodynamics is analyzed through the total and partial isotherms. Two theoretical models have been used in the present stud...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/5684 |
| Acceso en línea: | http://hdl.handle.net/11336/5684 |
| Access Level: | acceso abierto |
| Palabra clave: | Adsorption Binary Mixtures Monte Carlo Simulations Quasi-Chemical Approximation https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | The adsorption of binary mixtures on square lattices is studied by combining theoretical modeling and Monte Carlo (MC) simulations in grand canonical ensemble. The adsorption thermodynamics is analyzed through the total and partial isotherms. Two theoretical models have been used in the present study: (i) the first, which we called cluster approximation (CA), is based on exact calculations of configurations on finite cells. An efficient algorithm allows us to calculate the detailed structure of the configuration space for m=l×lm=l×l cells; and (ii) the second is a generalization of the classical quasi-chemical approximation (QCA) in which the adsorbate is a binary mixture of species aa and bb. Adsorbate–adsorbate lateral interactions are incorporated in the context of the two mentioned approximations. Results from CA and QCA are compared with MC simulations. Close agreement between simulated and theoretical data supports the validity of the theoretical models to describe the adsorption of mixed gases on two-dimensional surfaces. |
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