A molecular dynamics simulation of the temperature dependence of the diffusion of methane in silicalite
- 1 January 1992
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 12,p. 879-880
- https://doi.org/10.1039/c39920000879
Abstract
Molecular dynamics (MD) methods can accurately predict the diffusion coefficients of hydrocarbons in zeolites; these techniques are used to construct an Arrhenius plot for the diffusion of methane in silicalite and the results agree accurately with experimental data. The success of the work confirms that simulation methods are predictive tools in modelling diffusion in molecular sieves.This publication has 3 references indexed in Scilit:
- Molecular simulation of methane and butane in silicaliteJournal of the Chemical Society, Faraday Transactions, 1991
- Computer Simulation of the Location of Para-Xylene in SilicaliteMolecular Simulation, 1989
- Computer Simulation Studies of Zeolite StructureMolecular Simulation, 1988