Molecular dynamics investigation of sorption of argon in NaCaA zeolite
- 1 January 1992
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 88 (7) , 1063-1066
- https://doi.org/10.1039/ft9928801063
Abstract
A molecular dynamics calculation of argon in NaCaA zeolite at 393 K and 1 atom per cage is reported. Equilibrium properties such as guest–host interaction energy, guest–guest dimerization and bonding energy, various guest–host and guest–guest radial distribution functions and dynamical properties such as the mean-square displacement, power spectra and diffusion coefficient have been obtained.Keywords
This publication has 0 references indexed in Scilit: