Sh. Lee et Pt. Cummings, Shear viscosity of model mixtures by nonequilibrium molecular dynamics. III. Effect of quadrupolar interactions, MOL SIMULAT, 27(2), 2001, pp. 115-137
We present new results for thermodynamic properties and viscosities of pure
quadrupolar fluids, a pure dipolar quadrupolar fluid, nonquadrupolar/quadr
upolar mixtures, and quadrupolar/quadrupolar mixtures. It is evident that,
the addition of quadrupolar interactions to the pure Ar and the addition of
quadrupolar interactions to the pure dipolar Ar, leads to higher viscositi
es as was observed in the addition of dipolar interactions to the pure Ar [
Lee and Cummings, J. Chem. Phys., 105, 2044 (1996)]. The total energies and
the mixture densities show a linear dependence for both nonquadrupolar Ar/
quadrupolar Kr (case B) and quadrupolar Ar/quadrupolar Kr (case C), and the
linearity of case C is better than that of case B. This is not consistent
with the idea that in the cases of the dipolar mixtures, dipolar/dipolar an
d nondipolar/nondipolar mixture are likely to be more ideal than nondipolar
/dipolar mixtures. This is mainly due to the weaker interaction of quadrupo
le - quadrupole than that of dipole-dipole.