Fluid Phase Equilibria, Vol.249, No.1-2, 120-130, 2006
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. (c) 2006 Elsevier B.V. All rights reserved.
Keywords:Green-Kubo;molecular dynamics;quadrupole;self-diffusion;shear viscosity;thermal conductivity