Transport Properties of Anisotropic Polar Fluids: 2. Dipolar Interaction

Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity, and thermal conductivity for 38 different dipolar two-center Lennard-Jones fluids along the bubble line and in the homogeneous liquid. It was systematically investigated how anisotropy, i.e. elongation, and dipole momentum influence the transport properties. The reduced elongation L∗ was varied from 0 to 1 and the reduced squared dipole momentum was varied depending on the elongation as follows: for spherical fluids (L∗=0) from μ=0 to 20, for L∗=0.2 from μ=0 to 16, and for L∗=0.4 and above from μ=0 to 12. This represents 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.