Transport Properties of Anisotropic Polar Fluids: 1. Quadrupolar Interaction

Equilibrium molecular dynamics simulation and the Green-Kubo formalismwere used to calculate self-diffusion coefficient, shear viscosity, and thermalconductivity for 30 different quadrupolar two-center Lennard-Jones fluids alongthe bubble line and in the homogeneous liquid. It was systematically investi-gated how anisotropy, i.e. elongation, and quadrupole momentum influence thetransport properties. The reduced elongation L was varied from 0 to 0.8 andthe reduced squared quadrupole momentum Q from 0 to 4, i.e. in the entirerange in which parameters for real fluids are expected. The statistical uncer-tainty of the reported data varies with transport property, for self-diffusioncoefficient data the error bars are typically lower than 3%, for shear viscosityand thermal conductivity they are about 8 and 12%, respectively.