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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F19%3A00511702" target="_blank" >RIV/68378271:_____/19:00511702 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.ces.2019.05.031" target="_blank" >https://doi.org/10.1016/j.ces.2019.05.031</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ces.2019.05.031" target="_blank" >10.1016/j.ces.2019.05.031</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Chemical Engineering Science

ISSN

0009-2509

e-ISSN

—

Svazek periodika

206

Číslo periodika v rámci svazku

Oct

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

261-271

Kód UT WoS článku

000471831700021

EID výsledku v databázi Scopus

2-s2.0-85066109623