DYNAMICAL PROPERTIES AND TRANSPORT-COEFFICIENTS OF KIHARA LINEAR FLUIDS

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.