The theory of diffusion in a binary mixture of molecules coadsorbed on a two-dimensional lattice

0507191 - FZÚ 2020 RIV GB eng J - Článek v odborném periodiku
Tarasenko, Alexander
The theory of diffusion in a binary mixture of molecules coadsorbed on a two-dimensional lattice.
Separation and Purification Technology. Roč. 224, Oct (2019), s. 421-430. ISSN 1383-5866. E-ISSN 1873-3794
Grant CEP: GA MŠMT(CZ) LO1409; GA MŠMT(CZ) LM2015088
Institucionální podpora: RVO:68378271
Klíčová slova: lattice gas systems * diffusion * Monte Carlo methods
Obor OECD: Physical chemistry
Impakt faktor: 5.774, rok: 2019
Způsob publikování: Omezený přístup
https://doi.org/10.1016/j.seppur.2019.05.003

The diffusion in the binary mixture of molecules coadsorbed on a square lattice is investigated by a theoretical approach and the Monte Carlo simulations. Using a lattice gas model I have derived a system of equations describing the diffusion of the molecules in the Fickian and Onsager representations. Also, I have obtained the analytical expressions for the Fickian diffusion coefficients. These expressions are derived taking into account the lateral interactions between the molecules and the interactions of the activated molecules in the saddle points of the lattice potential relief with their surroundings. The diffusion equations in the Fickian representation coincide with the corresponding classical counterparts, but the Onsager-like equations differ significantly from their standard lore – the cross terms are absent.
Trvalý link: http://hdl.handle.net/11104/0298232