Transport properties of anisotropic polar fluids: 1. Quadrupolar interaction

Equilibrium molecular dynamics simulation and the Green–Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity, and thermal conductivity for 30 different quadrupolar two-center Lennard–Jones fluids along the bubble line and in the homogeneous liquid. It was systematically investigated how anisotropy, i.e. elongation, and quadrupole momentum influence the transport properties. The reduced elongation L ∗ was varied from 0 to 0.8 and the reduced squared quadrupole momentum Q ∗ 2 from 0 to 4, i.e. in the entire range in which parameters for real fluids are expected. The statistical uncertainty of the reported data varies with transport property, for self-diffusion coefficient data the error bars are typically lower than 3%, for shear viscosity and thermal conductivity they are about 8 and 12%, respectively.