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

0511702 - FZÚ 2020 RIV GB eng J - Článek v odborném periodiku
Tarasenko, Alexander
The general theory of diffusion in a mixture of molecules coadsorbed on a homogeneous two-dimensional lattice.
Chemical Engineering Science. Roč. 206, Oct (2019), s. 261-271. ISSN 0009-2509. E-ISSN 1873-4405
Grant CEP: GA MŠMT(CZ) LO1409; GA MŠMT(CZ) LM2015088
Institucionální podpora: RVO:68378271
Klíčová slova: multicomponent diffusion * non-equilibrium statistical mechanics * lattice gas systems * Monte Carlo methods
Obor OECD: Physical chemistry
Impakt faktor: 3.871, rok: 2019
Způsob publikování: Omezený přístup
https://doi.org/10.1016/j.ces.2019.05.031

The diffusion in the multicomponent mixture of molecules coadsorbed on a surface with a square symmetry of the adsorption sites is investigated in the framework of a lattice gas model by a theoretical approach and the Monte Carlo simulations. Using the approach based on the theory of the non-equilibrium statistical operator I have derived the systems of equations describing the diffusion of the molecules in the Fickian and Onsager forms and obtained the analytical expressions for the Fickian diffusivities. 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 exactly coincide with the corresponding classical counterparts, but the Onsager-like transport equations differ from their standard lore.
Trvalý link: http://hdl.handle.net/11104/0301922