Shear viscosity of model mixtures by nonequilibrium molecular dynamics. III. Effect of quadrupolar interactions

Citation
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
Citations number
15
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR SIMULATION
ISSN journal
08927022 → ACNP
Volume
27
Issue
2
Year of publication
2001
Pages
115 - 137
Database
ISI
SICI code
0892-7022(2001)27:2<115:SVOMMB>2.0.ZU;2-Z
Abstract
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.