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.
P. Santikary and S. Yashonath, J. Chem. Soc., Faraday Trans., 1992, 88, 1063 DOI: 10.1039/FT9928801063
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