Study of diffusion in a one-dimensional lattice-gas model of zeolites: The analytical approach and kinetic Monte Carlo simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F12%3A00381299" target="_blank" >RIV/68378271:_____/12:00381299 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/978-3-642-30532-0_3" target="_blank" >http://dx.doi.org/10.1007/978-3-642-30532-0_3</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/978-3-642-30532-0_3" target="_blank" >10.1007/978-3-642-30532-0_3</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Study of diffusion in a one-dimensional lattice-gas model of zeolites: The analytical approach and kinetic Monte Carlo simulations

Popis výsledku v původním jazyce

The diffusion of molecules adsorbed in a one-dimensional channel with side pockets is investigated in the framework of a one-dimensional lattice-gas model. The model can describe the molecules migration in some type of zeolites. We obtained the exact expression for the free energy of this model. Using the local equilibrium approximation we derived the analytical expressions for the diffusion coefficients. The concentration dependencies of the center-of-mass and Fickian diffusion coefficients are calculated for some representative values of the lateral interactions between molecules. The theoretical dependencies are compared with the numerical data obtained by the kinetic Monte Carlo simulations. The data obtained by the two completely different methodscoincide amazingly well in the whole concentration and wide interaction regions.

Název v anglickém jazyce

Study of diffusion in a one-dimensional lattice-gas model of zeolites: The analytical approach and kinetic Monte Carlo simulations

Popis výsledku anglicky

The diffusion of molecules adsorbed in a one-dimensional channel with side pockets is investigated in the framework of a one-dimensional lattice-gas model. The model can describe the molecules migration in some type of zeolites. We obtained the exact expression for the free energy of this model. Using the local equilibrium approximation we derived the analytical expressions for the diffusion coefficients. The concentration dependencies of the center-of-mass and Fickian diffusion coefficients are calculated for some representative values of the lateral interactions between molecules. The theoretical dependencies are compared with the numerical data obtained by the kinetic Monte Carlo simulations. The data obtained by the two completely different methodscoincide amazingly well in the whole concentration and wide interaction regions.

Druh

C - Kapitola v odborné knize

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

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

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název knihy nebo sborníku

Numerical Analysis of Heat and Mass Transfer in Porous Media

ISBN

978-3-642-30531-3

Počet stran výsledku

21

Strana od-do

63-83

Počet stran knihy

316

Název nakladatele

Springer-Verlag

Místo vydání

Berlin Heidelberg

Kód UT WoS kapitoly

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