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

Alexander Tarasenko; Lubomir Jastrabik

doi:10.4028/www.scientific.net/DDF.326-328.99

Paper Titles

Slow Crystallization of Al-Sc Alloys: Growth of Spherical Intermetallic Particles
p.75

Novel Arrangement of Rough Tubes for Heat Flux Improvement
p.81

Estimation of Li-Ion Diffusion Coefficients in C₆₀ Coated Si Thin Film Anodes Using Electrochemical Techniques
p.87

Synthesis and Characterization of the Gold-SiO₂ Core-Shell Nanoparticle on the X-Nanozeoliate Used for Immobilization of the Alkaline Protease Enzyme
p.93

The Kinetic Monte Carlo Simulations of the Self-Diffusivity in Zeolites
p.99

Comparison of Elastic Constant for Borassus flabellifier in the Longitudinal and Perpendicular Direction of Fibres with Frequency
p.105

The Principles of Processing Siderite Ores with a High Magnesium Oxide Content
p.111

Closed Form Solutions to Nonlinear Heat Conduction Problems
p.115

Three-Dimensional Diffusion in Arbitrary Domain Using Generalized Coordinates for the Boundary Condition of the First Kind: Application in Drying
p.120

HomeDefect and Diffusion ForumDefect and Diffusion Forum Vols. 326-328The Kinetic Monte Carlo Simulations of the...

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

Abstract:

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.