Lg. Macdowell et al., DYNAMICAL PROPERTIES AND TRANSPORT-COEFFICIENTS OF KIHARA LINEAR FLUIDS, The Journal of chemical physics, 106(11), 1997, pp. 4753-4767
Transport properties of spherical and linear molecules modeled by the
Kihara potential are studied by molecular dynamics simulations. Diffus
ion coefficients, shear viscosities, and thermal conductivities are ca
lculated for a wide range of the fluid region and for several elongati
ons. The corresponding individual and collective correlation functions
are discussed along with angular velocity and reorientational correla
tion functions. Relaxation times and simple models relevant to orienta
tional motion are also studied. The results obtained are discussed in
a corresponding states framework, using previous Gibbs ensemble Monte
Carlo data for the liquid-vapor equilibria of the models. In this way,
the role of elongation can be studied. It is found that in most of th
e liquid region, the diffusion coefficient is weakly dependent on elon
gation. On the other hand, both viscosity and thermal conductivity are
found to decrease with elongation. The dependence of transport coeffi
cients on density and temperature is also discussed. On testing the St
okes-Einstein relation, it was observed that, unlike previous findings
for hard spheres, stick boundary conditions perform just as good as s
lip boundary conditions for the Lennard-Jones fluid and the low-elonga
ted Kihara fluid. (C) 1997 American Institute of Physics.