Ph. Salim et Ma. Trebble, MODIFIED INTERACTING-SPHERE MODEL FOR SELF-DIFFUSION AND INFINITE-DILUTION MUTUAL-DIFFUSIVITY OF N-ALKANES, Journal of the Chemical Society. Faraday transactions, 91(2), 1995, pp. 245-250
Citations number
33
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
The interacting-sphere (IS) model has been modified by introducing a m
ultiple hard-sphere term, N, into the probability function of molecula
r collisions. The new model was critically evaluated with regards to e
xperimental self-diffusivities covering wide ranges of temperature and
pressure. The modification corrects the probability function for mult
iple hard-spheres and is particularly beneficial for n-alkanes larger
than n-triaconlane. A generalized version of the modified IS model was
presented and required only the carbon number in order to predict n-a
lkane self-diffusivity. The new model was also used to correlate infin
ite-dilution mutual-diffusivity by making use of recently published mo
lecular dynamics computer results. A binary interaction parameter, cor
recting interaction energy between unlike molecules, was introduced an
d proven independent of temperature for a given molecular pair, but de
pendent on which component was chosen to be in infinite dilution, The
overall standard deviation for infinite-dilution mutual-diffusivity wa
s 3.44%.