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Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations

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Abstract

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 \(m = l \times l \) 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 \(a\) and \(b\). 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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Acknowledgments

This work was supported in part by CONICET (Argentina) under project number PIP 112-201101-00615; Universidad Nacional de San Luis (Argentina) under project 322000; Universidad Tecnológica Nacional, Facultad Regional San Rafael, under project PID UTN 1835 Disp. 284/12; and the National Agency of Scientific and Technological Promotion (Argentina) under project PICT-2010-1466.

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  1. Facultad Regional San Rafael, Universidad Tecnológica Nacional, Gral J. J. De Urquiza 340, C.P. M5602GCH , San Rafael, Mendoza, Argentina

    F. O. Sanchez-Varretti & G. D. Garcia

  2. Departamento de Física, Instituto de Física Aplicada, Universidad Nacional de San Luis - CONICET, Ejército de los Andes 950, D5700BWS , San Luis, Argentina

    P. M. Pasinetti & A. J. Ramirez-Pastor

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  1. F. O. Sanchez-Varretti
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  2. G. D. Garcia
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  3. P. M. Pasinetti
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  4. A. J. Ramirez-Pastor
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Correspondence to P. M. Pasinetti.

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Sanchez-Varretti, F.O., Garcia, G.D., Pasinetti, P.M. et al. Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations. Adsorption 20, 855–862 (2014). https://doi.org/10.1007/s10450-014-9627-7

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