Diffusion of Particles Adsorbed on a Patchwise Surface

Defect and Diffusion Forum ◽

10.4028/www.scientific.net/ddf.333.117 ◽

2013 ◽

Vol 333 ◽

pp. 117-134 ◽

Cited By ~ 1

Author(s):

Alexander Tarasenko

Keyword(s):

Diffusion Coefficients ◽

Lattice Gas ◽

Numerical Data ◽

Lattice Gas Model ◽

Particle Migration ◽

Fickian Diffusion ◽

Lateral Interaction ◽

Analytical Expressions ◽

Good Coincidence

The diﬀusion of particles adsorbed on a patchwise surface with two non-equivalentsites is investigated in the framework of the lattice-gas model. The coverage dependencies of thecenter-of-mass and Fickian diﬀusion coeﬃcients are calculated for some representative valuesof the lateral interaction. We propose the analytical expressions for the diﬀusion coeﬃcients.We compare the theoretical dependencies with the numerical data obtained by the kineticMonte Carlo simulations. The good coincidence of the data obtained by the two quite diﬀerentmethods corroborates strongly the approach developed to describe the particle migration onsuch complex, heterogeneous lattices.

Download Full-text

The Kinetic Monte Carlo Simulations of the Self-Diffusivity in Zeolites

Defect and Diffusion Forum ◽

10.4028/www.scientific.net/ddf.326-328.99 ◽

2012 ◽

Vol 326-328 ◽

pp. 99-104

Author(s):

Alexander Tarasenko ◽

Lubomir Jastrabik

Keyword(s):

Monte Carlo ◽

Diffusion Coefficients ◽

Kinetic Monte Carlo ◽

Center Of Mass ◽

Numerical Data ◽

Lateral Interaction ◽

Guest Molecules ◽

Kinetic Monte Carlo Simulations ◽

Analytical Expressions ◽

Good Coincidence

The diffusion of guest molecules in zeolites is investigated in the framework of a onedimensionallattice-gas model with two non-equivalent sites. The concentration dependenciesof the tracer and center-of-mass diffusion coefficients are calculated for some representative valuesof the lateral interaction between the guest molecules. Using simple ideas about moleculesdiffusion we propose analytical expressions for the diffusion coefficients. We compare the theoreticaldependencies with the numerical data obtained by the kinetic Monte Carlo simulations.A very good coincidence of the data obtained by the two quite independent different methodscorroborates strongly the validity of the proposed approach.

Download Full-text