ISSN:
1572-8951
Keywords:
Zeolites
;
diffusion
;
molecular dynamics
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Molecular dynamics simulation techniques have been used to study the diffusion of methane, ethane, propane and i-butane into the zeolite ZSM-5. From the trajectories, the mean-square displacements were obtained and the diffusion coefficients determined using Einstein's diffusion equation. The results, when compared to the available experimental data, indicate that the simulations can provide a realistic representation of the microscopic process of diffusion into the zeolite pores.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1008279021220