Comparison of ethene diffusion characteristics in H[Al]ZSM-5 at 300 K and 400 K by molecular dynamics

Authors
Fan, JF Xia, QY Gong, XD Xiao, HM
Citation
Jf. Fan et al., Comparison of ethene diffusion characteristics in H[Al]ZSM-5 at 300 K and 400 K by molecular dynamics, CHIN J CHEM, 19(3), 2001, pp. 251-256
Citations number
29
Categorie Soggetti
Chemistry
Journal title
CHINESE JOURNAL OF CHEMISTRY
ISSN journal
1001604X → ACNP
Volume
19
Issue
3
Year of publication
2001
Pages
251 - 256
Database
ISI
SICI code
1001-604X(200103)19:3<251:COEDCI>2.0.ZU;2-7
Abstract
The ethene diffusion characteristics in the framework of EI[AI]ZSM-5 at 300 K and 400 K have been studied by molecular dynamics (MD) simulation. The d ata have been obtained for the molecular kinetic, potential and total energ ies, mean square displacement and seif-diffusion coefficient, interaction a nd heat of adsorption. The dependence of molecular diffusion on temperature has been explored.