This study presents measured densities,
viscosities, speeds of
sound, surface tensions, and flash points and calculated bulk moduli
of mixtures of 2,2,4,6,6-pentamethylheptane with C9H12 isomers (1,3,5-trimethylbenzene, 1,2,4-trimethylbenzene,
and n-propylbenzene). The densities, speeds of sound,
bulk moduli, and surface tensions increase and viscosities decrease
as the mole fraction of the C9H12 isomer increases.
Flash points decreased, remained the same, and increased as the amounts
of n-propylbenzene, 1,3,5-trimethylbenzene, and 1,2,4-trimethylbenzene
increased, respectively. Ideal behavior was found for viscosity, in
which the excess molar Gibbs energies of activation for viscous flow
did not differ statistically from zero. Nonideal behavior was found
for excess molar volumes, V
m
E, and excess speeds of sound, c
E, which were positive for all mixtures. Molecular
dynamics (MD) simulations were used to predict the densities, bulk
moduli, surface tensions, and viscosities of these binary mixtures.
Although the densities, bulk moduli, and surface tensions were correctly
reproduced, the simulations predicted nearly constant viscosities
as a function of composition. The MD simulations showed that the molecular-level
fluid structure of n-propylbenzene differed from
that of 1,3,5-trimethylbenzene and 1,2,4-trimethylbenzene and that
the preferential orientation of the aromatic rings of all three molecules
was disrupted upon mixing with 2,2,4,6,6-pentamethylheptane. Finally,
the mixtures showed an enrichment of 2,2,4,6,6-pentamethylheptane
near the liquid–vapor interface. This interfacial enrichment
depended on the mixture composition, with high C9H12 mole fractions leading to a larger degree of 2,2,4,6,6-pentamethylheptane
enrichment at the interface.