Diffusion in a binary mixture of molecules adsorbed on a multisite two-dimensional lattice

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00567845" target="_blank" >RIV/68378271:_____/22:00567845 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.seppur.2022.121984" target="_blank" >https://doi.org/10.1016/j.seppur.2022.121984</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.seppur.2022.121984" target="_blank" >10.1016/j.seppur.2022.121984</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Diffusion in a binary mixture of molecules adsorbed on a multisite two-dimensional lattice

Popis výsledku v původním jazyce

The diffusion in a binary mixture of species coadsorbed on a multisite square lattice is investigated by a theoretical approach (Chumak and Tarasenko, 1980) based on the non-equilibrium statistical operator method proposed by Zubarev (1961). The investigated lattice gas system is rather complex. There is a mixture of two types of particles (atoms, and/or molecules) adsorbed on a multisite lattice which consists of the three types of adsorption sites. This lattice can be subdivided onto three homogeneous square sublattices composed of the sites of the same type. As the binding energies for the molecules of distinct types adsorbed on the nonidentical sublattices are different, there are six average occupancies (coverages) describing the molecule distribution over the sublattices. A system of the balance equations, which controls the exchange of the molecules between the sublattices on the atomistic level is reduced to the diffusion equations describing the evolution of small hydrodynamic fluctuations of these coverages on the macroscopic level. The diffusion equations are written in the Onsager representation, when the driving forces are gradients of the chemical potentials and in the Fickian representation, when the driving forces are the gradients of coverages. The derivation of these equations results in the analytical expressions for the Fickian diffusivities and Onsager phenomenological coefficients. Despite the complex process of derivation, the final results are simple.

Název v anglickém jazyce

Diffusion in a binary mixture of molecules adsorbed on a multisite two-dimensional lattice

Popis výsledku anglicky

The diffusion in a binary mixture of species coadsorbed on a multisite square lattice is investigated by a theoretical approach (Chumak and Tarasenko, 1980) based on the non-equilibrium statistical operator method proposed by Zubarev (1961). The investigated lattice gas system is rather complex. There is a mixture of two types of particles (atoms, and/or molecules) adsorbed on a multisite lattice which consists of the three types of adsorption sites. This lattice can be subdivided onto three homogeneous square sublattices composed of the sites of the same type. As the binding energies for the molecules of distinct types adsorbed on the nonidentical sublattices are different, there are six average occupancies (coverages) describing the molecule distribution over the sublattices. A system of the balance equations, which controls the exchange of the molecules between the sublattices on the atomistic level is reduced to the diffusion equations describing the evolution of small hydrodynamic fluctuations of these coverages on the macroscopic level. The diffusion equations are written in the Onsager representation, when the driving forces are gradients of the chemical potentials and in the Fickian representation, when the driving forces are the gradients of coverages. The derivation of these equations results in the analytical expressions for the Fickian diffusivities and Onsager phenomenological coefficients. Despite the complex process of derivation, the final results are simple.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Separation and Purification Technology

ISSN

1383-5866

e-ISSN

1873-3794

Svazek periodika

302

Číslo periodika v rámci svazku

Dec

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

121984

Kód UT WoS článku

000875818300003

EID výsledku v databázi Scopus

2-s2.0-85138819708