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Monte Carlo study of adsorption of additive gas mixture

Fefelov, V. F., Stishenko, P. V., Kutanov, V. M., Myshlyavtsev, A. V. and Myshlyavtseva, M. D. 2016. Monte Carlo study of adsorption of additive gas mixture. Adsorption 22 (4-6) , 673–680. 10.1007/s10450-015-9753-x

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The monolayer adsorption of binary gas mixture on a square lattice has been investigated through grand canonical Monte Carlo method and transfer matrix technique. Repulsive and attractive lateral interactions have been introduced between the adsorbed particles for one component of the gas mixture and for another, respectively, at the same time the particles of different components of the gas mixture have not interacted. The model has been studied in the ground state and at finite temperatures. Interesting features of the phase behavior of the gas mixture adlayer were observed and discussed. The model shows that a simultaneous increasing of the chemical potentials of both gas components can lead to displacing of particles of one component on the surfaces by particles of another component.

Item Type: Article
Date Type: Publication
Schools: Chemistry
Publisher: Springer
ISSN: 0929-5607
Last Modified: 04 Oct 2021 10:30

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